----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.091 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 307 : : # atomic orbitals 306 : : # shells 194 : : # electrons 311 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -165.9246123 -0.165925E+03 0.445E+00 0.85 0.0 T 2 -165.8415776 0.830348E-01 0.627E+00 0.46 1.0 T 3 -167.0971178 -0.125554E+01 0.353E+00 0.81 1.0 T 4 -167.4213307 -0.324213E+00 0.124E+00 0.70 1.0 T 5 -167.4094529 0.118777E-01 0.122E+00 0.62 1.0 T 6 -167.4268569 -0.174039E-01 0.816E-01 0.66 1.0 T 7 -167.4311662 -0.430934E-02 0.253E-01 0.65 1.0 T 8 -167.4316584 -0.492197E-03 0.183E-01 0.64 1.0 T 9 -167.4318805 -0.222030E-03 0.491E-02 0.65 1.0 T 10 -167.4318887 -0.829117E-05 0.280E-02 0.65 1.0 T 11 -167.4318959 -0.718970E-05 0.224E-02 0.65 1.0 T 12 -167.4319025 -0.656691E-05 0.446E-03 0.65 1.9 T 13 -167.4319028 -0.280904E-06 0.314E-03 0.65 2.7 T 14 -167.4319028 -0.517805E-07 0.259E-03 0.65 3.3 T 15 -167.4319029 -0.936174E-07 0.801E-04 0.65 10.6 T 16 -167.4319029 -0.138505E-07 0.296E-04 0.65 28.6 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6591751 -17.9371 ... ... ... ... 150 2.0000 -0.3407406 -9.2720 151 2.0000 -0.3376548 -9.1881 152 2.0000 -0.3341884 -9.0937 153 2.0000 -0.3228241 -8.7845 154 2.0000 -0.3189614 -8.6794 155 2.0000 -0.3156199 -8.5885 156 1.0000 -0.2328828 -6.3371 (HOMO) 157 0.0000 -0.2090602 -5.6888 (LUMO) 158 -0.1742833 -4.7425 159 -0.1428334 -3.8867 160 -0.0744784 -2.0267 161 -0.0306210 -0.8332 ... ... ... 306 2.0188483 54.9357 ------------------------------------------------------------- HL-Gap 0.0238227 Eh 0.6482 eV Fermi-level -0.2476114 Eh -6.7379 eV SCC (total) 0 d, 0 h, 0 min, 0.421 sec SCC setup ... 0 min, 0.005 sec ( 1.235%) Dispersion ... 0 min, 0.006 sec ( 1.320%) classical contributions ... 0 min, 0.000 sec ( 0.096%) integral evaluation ... 0 min, 0.018 sec ( 4.257%) iterations ... 0 min, 0.287 sec ( 68.095%) molecular gradient ... 0 min, 0.103 sec ( 24.484%) printout ... 0 min, 0.002 sec ( 0.499%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.409091556337 Eh :: :: total w/o Gsasa/hb -165.364858763351 Eh :: :: gradient norm 0.079380399251 Eh/a0 :: :: HOMO-LUMO gap 0.648247736598 eV :: ::.................................................:: :: SCC energy -167.431902938453 Eh :: :: -> isotropic ES 0.123118749970 Eh :: :: -> anisotropic ES 0.046238879592 Eh :: :: -> anisotropic XC 0.102808136349 Eh :: :: -> dispersion -0.185328433373 Eh :: :: -> Gsolv -0.052803974069 Eh :: :: -> Gelec -0.008571181083 Eh :: :: -> Gsasa -0.048756672858 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.010569260240 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 417 : : ANC micro-cycles 20 : : degrees of freedom 411 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0207355584629275E-002 Lowest eigenvalues of input Hessian 0.010000 0.010124 0.010199 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010234 0.010336 0.010349 0.010395 0.010479 0.010672 0.010698 0.010777 0.010889 Highest eigenvalues 1.423781 1.445767 1.457136 1.469079 1.494479 1.496415 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.4319029 -0.167432E+03 0.157E-04 0.65 0.0 T 2 -167.4319029 0.250120E-08 0.354E-04 0.65 24.0 T 3 -167.4319029 -0.361104E-08 0.498E-05 0.65 170.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.102 sec * total energy : -165.4090916 Eh change -0.1224976E-08 Eh gradient norm : 0.0793806 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3969515 α lambda -0.1697879E-01 maximum displ.: 0.1151479 α in ANC's #72, #67, #78, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.5253141 -0.167525E+03 0.144E-01 0.70 0.0 T 2 -167.5252481 0.660395E-04 0.182E-01 0.72 1.0 T 3 -167.5254547 -0.206619E-03 0.783E-02 0.71 1.0 T 4 -167.5254479 0.676723E-05 0.669E-02 0.71 1.0 T 5 -167.5254775 -0.296394E-04 0.183E-02 0.71 1.0 T 6 -167.5254790 -0.149076E-05 0.849E-03 0.71 1.0 T 7 -167.5254800 -0.921095E-06 0.367E-03 0.71 2.3 T 8 -167.5254801 -0.941727E-07 0.184E-03 0.71 4.6 T 9 -167.5254800 0.299398E-07 0.168E-03 0.71 5.1 T 10 -167.5254801 -0.899798E-07 0.268E-04 0.71 31.6 T 11 -167.5254801 -0.860865E-09 0.220E-04 0.71 38.6 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.102 sec * total energy : -165.4206031 Eh change -0.1151157E-01 Eh gradient norm : 0.0351201 Eh/α predicted -0.9828776E-02 ( -14.62%) displ. norm : 0.3847108 α lambda -0.5712063E-02 maximum displ.: 0.0954392 α in ANC's #22, #72, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.5779973 -0.167578E+03 0.118E-01 0.70 0.0 T 2 -167.5777991 0.198126E-03 0.227E-01 0.72 1.0 T 3 -167.5781395 -0.340330E-03 0.474E-02 0.71 1.0 T 4 -167.5781338 0.571288E-05 0.497E-02 0.71 1.0 T 5 -167.5781450 -0.112788E-04 0.164E-02 0.71 1.0 T 6 -167.5781484 -0.337563E-05 0.581E-03 0.71 1.5 T 7 -167.5781493 -0.860576E-06 0.367E-03 0.71 2.3 T 8 -167.5781494 -0.152773E-06 0.156E-03 0.71 5.4 T 9 -167.5781494 -0.155115E-07 0.993E-04 0.71 8.5 T 10 -167.5781495 -0.175549E-07 0.240E-04 0.71 35.3 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.103 sec * total energy : -165.4239362 Eh change -0.3333107E-02 Eh gradient norm : 0.0143045 Eh/α predicted -0.3278732E-02 ( -1.63%) displ. norm : 0.3851830 α lambda -0.2595120E-02 maximum displ.: 0.1306797 α in ANC's #46, #48, #28, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.5916913 -0.167592E+03 0.117E-01 0.78 0.0 T 2 -167.5915517 0.139593E-03 0.166E-01 0.80 1.0 T 3 -167.5918587 -0.307009E-03 0.567E-02 0.79 1.0 T 4 -167.5918278 0.309018E-04 0.313E-02 0.79 1.0 T 5 -167.5918655 -0.377292E-04 0.233E-02 0.79 1.0 T 6 -167.5918758 -0.102617E-04 0.567E-03 0.79 1.5 T 7 -167.5918765 -0.716124E-06 0.345E-03 0.79 2.5 T 8 -167.5918766 -0.834052E-07 0.143E-03 0.79 5.9 T 9 -167.5918766 -0.448634E-07 0.107E-03 0.79 7.9 T 10 -167.5918767 -0.126780E-07 0.394E-04 0.79 21.6 T 11 -167.5918767 -0.101628E-08 0.310E-04 0.79 27.4 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.102 sec * total energy : -165.4245274 Eh change -0.5911943E-03 Eh gradient norm : 0.0207359 Eh/α predicted -0.1490074E-02 ( 152.04%) displ. norm : 0.2449864 α lambda -0.2026635E-02 maximum displ.: 0.0728284 α in ANC's #31, #10, #1, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.5828705 -0.167583E+03 0.635E-02 0.78 0.0 T 2 -167.5828400 0.304824E-04 0.107E-01 0.79 1.0 T 3 -167.5829223 -0.822603E-04 0.272E-02 0.78 1.0 T 4 -167.5829229 -0.562165E-06 0.271E-02 0.78 1.0 T 5 -167.5829245 -0.161080E-05 0.144E-02 0.78 1.0 T 6 -167.5829270 -0.252701E-05 0.237E-03 0.78 3.6 T 7 -167.5829271 -0.538441E-07 0.202E-03 0.78 4.2 T 8 -167.5829271 -0.214207E-07 0.521E-04 0.78 16.3 T 9 -167.5829271 0.855360E-08 0.493E-04 0.78 17.2 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.102 sec * total energy : -165.4258634 Eh change -0.1335935E-02 Eh gradient norm : 0.0130358 Eh/α predicted -0.1074141E-02 ( -19.60%) displ. norm : 0.2757401 α lambda -0.9682663E-03 maximum displ.: 0.1000641 α in ANC's #10, #31, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.5749445 -0.167575E+03 0.498E-02 0.77 0.0 T 2 -167.5749163 0.281869E-04 0.915E-02 0.78 1.0 T 3 -167.5749651 -0.487669E-04 0.200E-02 0.78 1.0 T 4 -167.5749647 0.408172E-06 0.205E-02 0.78 1.0 T 5 -167.5749657 -0.105005E-05 0.101E-02 0.78 1.0 T 6 -167.5749668 -0.111010E-05 0.172E-03 0.78 4.9 T 7 -167.5749668 0.747420E-08 0.178E-03 0.78 4.8 T 8 -167.5749669 -0.340817E-07 0.366E-04 0.78 23.2 T 9 -167.5749669 0.250591E-08 0.369E-04 0.78 23.0 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.102 sec * total energy : -165.4265602 Eh change -0.6968134E-03 Eh gradient norm : 0.0136539 Eh/α predicted -0.5209439E-03 ( -25.24%) displ. norm : 0.3620194 α lambda -0.8877397E-03 maximum displ.: 0.1395179 α in ANC's #10, #31, #1, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.5697615 -0.167570E+03 0.604E-02 0.77 0.0 T 2 -167.5697004 0.611049E-04 0.121E-01 0.78 1.0 T 3 -167.5697841 -0.836819E-04 0.225E-02 0.78 1.0 T 4 -167.5697818 0.234509E-05 0.261E-02 0.78 1.0 T 5 -167.5697851 -0.333366E-05 0.757E-03 0.78 1.1 T 6 -167.5697859 -0.740776E-06 0.314E-03 0.78 2.7 T 7 -167.5697859 -0.655642E-07 0.122E-03 0.78 6.9 T 8 -167.5697859 -0.946906E-08 0.498E-04 0.78 17.0 T 9 -167.5697859 0.260627E-10 0.594E-04 0.78 14.3 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.102 sec * total energy : -165.4271936 Eh change -0.6334452E-03 Eh gradient norm : 0.0113505 Eh/α predicted -0.5020430E-03 ( -20.74%) displ. norm : 0.3678925 α lambda -0.6359122E-03 maximum displ.: 0.1402247 α in ANC's #10, #31, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.5721413 -0.167572E+03 0.688E-02 0.79 0.0 T 2 -167.5720543 0.870514E-04 0.149E-01 0.80 1.0 T 3 -167.5721649 -0.110667E-03 0.209E-02 0.79 1.0 T 4 -167.5721616 0.330717E-05 0.276E-02 0.79 1.0 T 5 -167.5721660 -0.437281E-05 0.581E-03 0.79 1.5 T 6 -167.5721663 -0.312689E-06 0.312E-03 0.79 2.7 T 7 -167.5721663 -0.473031E-07 0.150E-03 0.79 5.7 T 8 -167.5721664 -0.242878E-07 0.475E-04 0.79 17.9 T 9 -167.5721664 -0.611124E-09 0.506E-04 0.79 16.8 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.102 sec * total energy : -165.4276571 Eh change -0.4634564E-03 Eh gradient norm : 0.0100212 Eh/α predicted -0.3609954E-03 ( -22.11%) displ. norm : 0.3569939 α lambda -0.5456539E-03 maximum displ.: 0.1318991 α in ANC's #10, #6, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.5781178 -0.167578E+03 0.625E-02 0.79 0.0 T 2 -167.5780306 0.872359E-04 0.138E-01 0.80 1.0 T 3 -167.5781380 -0.107437E-03 0.191E-02 0.79 1.0 T 4 -167.5781335 0.447544E-05 0.281E-02 0.79 1.0 T 5 -167.5781388 -0.531552E-05 0.311E-03 0.79 2.7 T 6 -167.5781390 -0.103343E-06 0.224E-03 0.79 3.8 T 7 -167.5781390 -0.482105E-07 0.939E-04 0.79 9.0 T 8 -167.5781390 -0.651241E-08 0.606E-04 0.79 14.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4280035 Eh change -0.3463959E-03 Eh gradient norm : 0.0056282 Eh/α predicted -0.3076026E-03 ( -11.20%) displ. norm : 0.4102748 α lambda -0.3901749E-03 maximum displ.: 0.1409258 α in ANC's #10, #2, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.5804173 -0.167580E+03 0.668E-02 0.80 0.0 T 2 -167.5803412 0.760932E-04 0.146E-01 0.81 1.0 T 3 -167.5804377 -0.964720E-04 0.202E-02 0.80 1.0 T 4 -167.5804327 0.505670E-05 0.299E-02 0.80 1.0 T 5 -167.5804386 -0.594597E-05 0.459E-03 0.80 1.8 T 6 -167.5804388 -0.164047E-06 0.304E-03 0.80 2.8 T 7 -167.5804388 -0.747840E-07 0.106E-03 0.80 8.0 T 8 -167.5804388 -0.678625E-08 0.547E-04 0.80 15.5 T 9 -167.5804389 -0.642549E-08 0.338E-04 0.80 25.1 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.102 sec * total energy : -165.4281441 Eh change -0.1406029E-03 Eh gradient norm : 0.0095618 Eh/α predicted -0.2279286E-03 ( 62.11%) displ. norm : 0.1260705 α lambda -0.2443242E-03 maximum displ.: 0.0506801 α in ANC's #2, #6, #19, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.5821539 -0.167582E+03 0.207E-02 0.79 0.0 T 2 -167.5821468 0.704181E-05 0.382E-02 0.79 1.0 T 3 -167.5821578 -0.109128E-04 0.641E-03 0.79 1.3 T 4 -167.5821576 0.167744E-06 0.633E-03 0.79 1.3 T 5 -167.5821578 -0.191875E-06 0.344E-03 0.79 2.5 T 6 -167.5821579 -0.128013E-06 0.784E-04 0.79 10.8 T 7 -167.5821579 -0.541027E-08 0.613E-04 0.79 13.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -165.4283073 Eh change -0.1632091E-03 Eh gradient norm : 0.0029180 Eh/α predicted -0.1241056E-03 ( -23.96%) displ. norm : 0.2290444 α lambda -0.1456293E-03 maximum displ.: 0.1068383 α in ANC's #2, #6, #17, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.5812649 -0.167581E+03 0.177E-02 0.78 0.0 T 2 -167.5812635 0.138683E-05 0.227E-02 0.78 1.0 T 3 -167.5812659 -0.239433E-05 0.920E-03 0.78 1.0 T 4 -167.5812659 0.460954E-07 0.600E-03 0.78 1.4 T 5 -167.5812661 -0.200907E-06 0.255E-03 0.78 3.3 T 6 -167.5812661 -0.507176E-07 0.761E-04 0.78 11.1 T 7 -167.5812661 0.279414E-09 0.645E-04 0.78 13.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -165.4284168 Eh change -0.1095575E-03 Eh gradient norm : 0.0045805 Eh/α predicted -0.7664107E-04 ( -30.04%) displ. norm : 0.2703703 α lambda -0.1363960E-03 maximum displ.: 0.1302421 α in ANC's #2, #6, #17, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.5796864 -0.167580E+03 0.219E-02 0.77 0.0 T 2 -167.5796815 0.488508E-05 0.366E-02 0.77 1.0 T 3 -167.5796879 -0.642148E-05 0.105E-02 0.77 1.0 T 4 -167.5796874 0.535137E-06 0.129E-02 0.77 1.0 T 5 -167.5796882 -0.757103E-06 0.180E-03 0.77 4.7 T 6 -167.5796882 -0.321994E-07 0.107E-03 0.77 7.9 T 7 -167.5796882 -0.119364E-07 0.420E-04 0.77 20.2 T 8 -167.5796882 -0.660890E-09 0.145E-04 0.77 58.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -165.4285218 Eh change -0.1049378E-03 Eh gradient norm : 0.0044627 Eh/α predicted -0.7318374E-04 ( -30.26%) displ. norm : 0.2753557 α lambda -0.1213739E-03 maximum displ.: 0.1366386 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.5785128 -0.167579E+03 0.257E-02 0.77 0.0 T 2 -167.5785006 0.121664E-04 0.529E-02 0.77 1.0 T 3 -167.5785159 -0.153129E-04 0.982E-03 0.77 1.0 T 4 -167.5785153 0.615023E-06 0.127E-02 0.77 1.0 T 5 -167.5785161 -0.777736E-06 0.195E-03 0.77 4.4 T 6 -167.5785162 -0.506760E-07 0.120E-03 0.77 7.1 T 7 -167.5785162 -0.156525E-07 0.437E-04 0.77 19.4 T 8 -167.5785162 0.163141E-10 0.188E-04 0.77 45.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.102 sec * total energy : -165.4286161 Eh change -0.9434615E-04 Eh gradient norm : 0.0034603 Eh/α predicted -0.6528982E-04 ( -30.80%) displ. norm : 0.2984659 α lambda -0.1205416E-03 maximum displ.: 0.1462941 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.5781618 -0.167578E+03 0.289E-02 0.78 0.0 T 2 -167.5781445 0.172817E-04 0.623E-02 0.77 1.0 T 3 -167.5781661 -0.216016E-04 0.100E-02 0.78 1.0 T 4 -167.5781654 0.723948E-06 0.132E-02 0.78 1.0 T 5 -167.5781663 -0.890776E-06 0.195E-03 0.78 4.3 T 6 -167.5781663 -0.643625E-07 0.122E-03 0.78 7.0 T 7 -167.5781664 -0.131386E-07 0.463E-04 0.78 18.3 T 8 -167.5781664 -0.602057E-09 0.174E-04 0.78 48.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.102 sec * total energy : -165.4287144 Eh change -0.9825925E-04 Eh gradient norm : 0.0029303 Eh/α predicted -0.6564363E-04 ( -33.19%) displ. norm : 0.4006768 α lambda -0.1607828E-03 maximum displ.: 0.1930284 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.5784837 -0.167578E+03 0.361E-02 0.78 0.0 T 2 -167.5784580 0.256794E-04 0.774E-02 0.78 1.0 T 3 -167.5784903 -0.323289E-04 0.123E-02 0.78 1.0 T 4 -167.5784893 0.105203E-05 0.156E-02 0.78 1.0 T 5 -167.5784905 -0.126780E-05 0.236E-03 0.78 3.6 T 6 -167.5784906 -0.121773E-06 0.102E-03 0.78 8.3 T 7 -167.5784907 -0.826020E-08 0.736E-04 0.78 11.5 T 8 -167.5784907 -0.278467E-08 0.211E-04 0.78 40.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.102 sec * total energy : -165.4288461 Eh change -0.1317572E-03 Eh gradient norm : 0.0031424 Eh/α predicted -0.9329785E-04 ( -29.19%) displ. norm : 0.4740900 α lambda -0.1849437E-03 maximum displ.: 0.2232544 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.5791486 -0.167579E+03 0.340E-02 0.79 0.0 T 2 -167.5791314 0.172559E-04 0.653E-02 0.79 1.0 T 3 -167.5791540 -0.226024E-04 0.139E-02 0.79 1.0 T 4 -167.5791528 0.121527E-05 0.146E-02 0.79 1.0 T 5 -167.5791542 -0.147762E-05 0.260E-03 0.79 3.3 T 6 -167.5791544 -0.147166E-06 0.604E-04 0.79 14.0 T 7 -167.5791544 0.163533E-07 0.868E-04 0.79 9.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4289984 Eh change -0.1522608E-03 Eh gradient norm : 0.0033122 Eh/α predicted -0.1132605E-03 ( -25.61%) displ. norm : 0.5117611 α lambda -0.1930219E-03 maximum displ.: 0.2376956 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.5802355 -0.167580E+03 0.297E-02 0.80 0.0 T 2 -167.5802283 0.720350E-05 0.455E-02 0.80 1.0 T 3 -167.5802388 -0.104876E-04 0.157E-02 0.80 1.0 T 4 -167.5802368 0.197730E-05 0.112E-02 0.80 1.0 T 5 -167.5802392 -0.237418E-05 0.369E-03 0.80 2.3 T 6 -167.5802394 -0.173457E-06 0.104E-03 0.80 8.1 T 7 -167.5802394 -0.314552E-08 0.694E-04 0.80 12.2 T 8 -167.5802394 -0.454222E-08 0.580E-04 0.80 14.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.102 sec * total energy : -165.4291571 Eh change -0.1587083E-03 Eh gradient norm : 0.0028337 Eh/α predicted -0.1217888E-03 ( -23.26%) displ. norm : 0.5294925 α lambda -0.1847831E-03 maximum displ.: 0.2420082 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.5807710 -0.167581E+03 0.269E-02 0.80 0.0 T 2 -167.5807696 0.144910E-05 0.249E-02 0.80 1.0 T 3 -167.5807713 -0.171005E-05 0.229E-02 0.80 1.0 T 4 -167.5807706 0.683496E-06 0.958E-03 0.80 1.0 T 5 -167.5807735 -0.293886E-05 0.485E-03 0.80 1.7 T 6 -167.5807737 -0.185072E-06 0.108E-03 0.80 7.9 T 7 -167.5807737 -0.433661E-08 0.651E-04 0.80 13.0 T 8 -167.5807737 -0.102238E-07 0.396E-04 0.80 21.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4293089 Eh change -0.1517795E-03 Eh gradient norm : 0.0024723 Eh/α predicted -0.1182952E-03 ( -22.06%) displ. norm : 0.5268104 α lambda -0.1756216E-03 maximum displ.: 0.2395736 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.5813508 -0.167581E+03 0.274E-02 0.81 0.0 T 2 -167.5813496 0.127015E-05 0.237E-02 0.81 1.0 T 3 -167.5813506 -0.101660E-05 0.225E-02 0.81 1.0 T 4 -167.5813524 -0.177253E-05 0.609E-03 0.81 1.4 T 5 -167.5813538 -0.145859E-05 0.329E-03 0.81 2.6 T 6 -167.5813540 -0.213899E-06 0.124E-03 0.81 6.8 T 7 -167.5813540 0.234408E-08 0.687E-04 0.81 12.3 T 8 -167.5813540 -0.809280E-08 0.302E-04 0.81 28.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -165.4294535 Eh change -0.1445740E-03 Eh gradient norm : 0.0028791 Eh/α predicted -0.1121815E-03 ( -22.41%) displ. norm : 0.5339092 α lambda -0.1736328E-03 maximum displ.: 0.2393974 α in ANC's #2, #9, #6, ... * RMSD in coord.: 0.4646673 α energy gain -0.2036191E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0084768232372605E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010097 0.010131 0.010162 0.010214 0.010299 0.010329 0.010396 0.010570 0.010616 0.010733 0.010800 Highest eigenvalues 1.492377 1.497634 1.504833 1.508058 1.524386 1.537294 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.5806892 -0.167581E+03 0.292E-02 0.82 0.0 T 2 -167.5806875 0.167320E-05 0.284E-02 0.82 1.0 T 3 -167.5806907 -0.317758E-05 0.209E-02 0.82 1.0 T 4 -167.5806914 -0.676836E-06 0.984E-03 0.82 1.0 T 5 -167.5806928 -0.140623E-05 0.547E-03 0.82 1.6 T 6 -167.5806930 -0.186902E-06 0.121E-03 0.82 7.0 T 7 -167.5806930 -0.139063E-07 0.579E-04 0.82 14.6 T 8 -167.5806930 -0.601747E-08 0.374E-04 0.82 22.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -165.4295971 Eh change -0.1436807E-03 Eh gradient norm : 0.0033982 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0553835 α lambda -0.5890298E-04 maximum displ.: 0.0155367 α in ANC's #2, #21, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.5810049 -0.167581E+03 0.665E-03 0.82 0.0 T 2 -167.5810046 0.290170E-06 0.866E-03 0.82 1.0 T 3 -167.5810050 -0.466777E-06 0.381E-03 0.82 2.2 T 4 -167.5810050 0.289299E-07 0.337E-03 0.82 2.5 T 5 -167.5810051 -0.814066E-07 0.107E-03 0.82 7.9 T 6 -167.5810051 -0.748352E-08 0.306E-04 0.82 27.7 T 7 -167.5810051 -0.707757E-09 0.245E-04 0.82 34.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4296475 Eh change -0.5035768E-04 Eh gradient norm : 0.0016529 Eh/α predicted -0.2956785E-04 ( -41.28%) displ. norm : 0.3046101 α lambda -0.1478185E-03 maximum displ.: 0.0927782 α in ANC's #2, #21, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.5809270 -0.167581E+03 0.259E-02 0.83 0.0 T 2 -167.5809249 0.212148E-05 0.262E-02 0.83 1.0 T 3 -167.5809279 -0.298605E-05 0.200E-02 0.83 1.0 T 4 -167.5809285 -0.644404E-06 0.930E-03 0.83 1.0 T 5 -167.5809300 -0.141229E-05 0.473E-03 0.83 1.8 T 6 -167.5809301 -0.136027E-06 0.106E-03 0.83 8.0 T 7 -167.5809301 -0.142875E-07 0.719E-04 0.83 11.8 T 8 -167.5809301 -0.235758E-07 0.334E-04 0.83 25.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4297456 Eh change -0.9806307E-04 Eh gradient norm : 0.0048244 Eh/α predicted -0.7695792E-04 ( -21.52%) displ. norm : 0.0529392 α lambda -0.3999943E-04 maximum displ.: 0.0196045 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.5809679 -0.167581E+03 0.761E-03 0.82 0.0 T 2 -167.5809665 0.138114E-05 0.137E-02 0.82 1.0 T 3 -167.5809686 -0.214401E-05 0.278E-03 0.82 3.0 T 4 -167.5809685 0.163492E-06 0.385E-03 0.82 2.2 T 5 -167.5809686 -0.153087E-06 0.167E-03 0.82 5.1 T 6 -167.5809687 -0.438422E-07 0.464E-04 0.82 18.3 T 7 -167.5809687 -0.104780E-07 0.138E-04 0.82 61.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4297780 Eh change -0.3238895E-04 Eh gradient norm : 0.0034758 Eh/α predicted -0.2005641E-04 ( -38.08%) displ. norm : 0.2520514 α lambda -0.1614749E-03 maximum displ.: 0.0945085 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.5810111 -0.167581E+03 0.258E-02 0.82 0.0 T 2 -167.5810050 0.613229E-05 0.404E-02 0.82 1.0 T 3 -167.5810145 -0.953619E-05 0.115E-02 0.82 1.0 T 4 -167.5810134 0.108925E-05 0.153E-02 0.82 1.0 T 5 -167.5810148 -0.136586E-05 0.329E-03 0.82 2.6 T 6 -167.5810149 -0.127068E-06 0.112E-03 0.82 7.6 T 7 -167.5810149 -0.723412E-08 0.596E-04 0.82 14.2 T 8 -167.5810150 -0.186668E-08 0.238E-04 0.82 35.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4298436 Eh change -0.6561539E-04 Eh gradient norm : 0.0050360 Eh/α predicted -0.8587997E-04 ( 30.88%) displ. norm : 0.1200919 α lambda -0.6191710E-04 maximum displ.: 0.0476457 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.5809131 -0.167581E+03 0.119E-02 0.82 0.0 T 2 -167.5809121 0.100718E-05 0.157E-02 0.82 1.0 T 3 -167.5809141 -0.196500E-05 0.654E-03 0.82 1.3 T 4 -167.5809139 0.155862E-06 0.626E-03 0.82 1.4 T 5 -167.5809142 -0.254163E-06 0.236E-03 0.82 3.6 T 6 -167.5809143 -0.804510E-07 0.852E-04 0.82 10.0 T 7 -167.5809143 -0.547050E-08 0.275E-04 0.82 30.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4298894 Eh change -0.4584632E-04 Eh gradient norm : 0.0034427 Eh/α predicted -0.3140643E-04 ( -31.50%) displ. norm : 0.2200777 α lambda -0.7377664E-04 maximum displ.: 0.0884675 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.5808029 -0.167581E+03 0.147E-02 0.82 0.0 T 2 -167.5808024 0.451816E-06 0.150E-02 0.82 1.0 T 3 -167.5808031 -0.705489E-06 0.103E-02 0.82 1.0 T 4 -167.5808030 0.141011E-06 0.744E-03 0.82 1.1 T 5 -167.5808035 -0.480773E-06 0.936E-04 0.82 9.1 T 6 -167.5808035 -0.183828E-07 0.573E-04 0.82 14.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.4299466 Eh change -0.5723096E-04 Eh gradient norm : 0.0015342 Eh/α predicted -0.3867712E-04 ( -32.42%) displ. norm : 0.5017214 α lambda -0.8519540E-04 maximum displ.: 0.2067154 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.5803874 -0.167580E+03 0.317E-02 0.82 0.0 T 2 -167.5803853 0.203032E-05 0.335E-02 0.83 1.0 T 3 -167.5803878 -0.248171E-05 0.232E-02 0.82 1.0 T 4 -167.5803884 -0.599570E-06 0.784E-03 0.82 1.1 T 5 -167.5803895 -0.109076E-05 0.203E-03 0.82 4.2 T 6 -167.5803895 -0.146381E-07 0.841E-04 0.82 10.1 T 7 -167.5803895 -0.125836E-07 0.636E-04 0.82 13.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4300364 Eh change -0.8976802E-04 Eh gradient norm : 0.0034619 Eh/α predicted -0.4736877E-04 ( -47.23%) displ. norm : 0.2605643 α lambda -0.6781464E-04 maximum displ.: 0.1097414 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.5809013 -0.167581E+03 0.154E-02 0.83 0.0 T 2 -167.5809010 0.303048E-06 0.146E-02 0.83 1.0 T 3 -167.5809015 -0.478034E-06 0.119E-02 0.83 1.0 T 4 -167.5809017 -0.213870E-06 0.549E-03 0.83 1.5 T 5 -167.5809021 -0.366463E-06 0.147E-03 0.83 5.8 T 6 -167.5809021 -0.330835E-07 0.555E-04 0.83 15.3 T 7 -167.5809021 -0.231495E-09 0.477E-04 0.83 17.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -165.4300955 Eh change -0.5910493E-04 Eh gradient norm : 0.0030119 Eh/α predicted -0.3621311E-04 ( -38.73%) displ. norm : 0.4136428 α lambda -0.1232880E-03 maximum displ.: 0.1761132 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.5820691 -0.167582E+03 0.240E-02 0.84 0.0 T 2 -167.5820686 0.440583E-06 0.220E-02 0.84 1.0 T 3 -167.5820698 -0.112455E-05 0.183E-02 0.84 1.0 T 4 -167.5820704 -0.611159E-06 0.882E-03 0.84 1.0 T 5 -167.5820712 -0.840070E-06 0.316E-03 0.84 2.7 T 6 -167.5820713 -0.100431E-06 0.935E-04 0.84 9.1 T 7 -167.5820713 -0.719666E-09 0.780E-04 0.84 10.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -165.4301963 Eh change -0.1007336E-03 Eh gradient norm : 0.0019898 Eh/α predicted -0.7219484E-04 ( -28.33%) displ. norm : 0.7612715 α lambda -0.1306101E-03 maximum displ.: 0.3234669 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.5812019 -0.167581E+03 0.416E-02 0.85 0.0 T 2 -167.5812016 0.304787E-06 0.329E-02 0.85 1.0 T 3 -167.5812002 0.144080E-05 0.342E-02 0.85 1.0 T 4 -167.5812066 -0.646804E-05 0.110E-02 0.85 1.0 T 5 -167.5812080 -0.132628E-05 0.513E-03 0.85 1.7 T 6 -167.5812082 -0.232276E-06 0.114E-03 0.85 7.5 T 7 -167.5812082 -0.603325E-08 0.116E-03 0.85 7.3 T 8 -167.5812082 -0.750259E-08 0.501E-04 0.85 16.9 T 9 -167.5812082 -0.149919E-08 0.225E-04 0.85 37.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.102 sec * total energy : -165.4303384 Eh change -0.1421430E-03 Eh gradient norm : 0.0028564 Eh/α predicted -0.8212625E-04 ( -42.22%) displ. norm : 0.3711442 α lambda -0.9796510E-04 maximum displ.: 0.1580437 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.5817678 -0.167582E+03 0.201E-02 0.85 0.0 T 2 -167.5817673 0.473083E-06 0.183E-02 0.85 1.0 T 3 -167.5817682 -0.865755E-06 0.147E-02 0.85 1.0 T 4 -167.5817687 -0.483845E-06 0.845E-03 0.85 1.0 T 5 -167.5817691 -0.446872E-06 0.265E-03 0.85 3.2 T 6 -167.5817692 -0.468290E-07 0.762E-04 0.85 11.1 T 7 -167.5817692 -0.213186E-08 0.602E-04 0.85 14.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -165.4304230 Eh change -0.8464550E-04 Eh gradient norm : 0.0028279 Eh/α predicted -0.5573035E-04 ( -34.16%) displ. norm : 0.5169308 α lambda -0.1446161E-03 maximum displ.: 0.2184426 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.5814514 -0.167581E+03 0.294E-02 0.84 0.0 T 2 -167.5814489 0.254053E-05 0.330E-02 0.84 1.0 T 3 -167.5814532 -0.437181E-05 0.189E-02 0.84 1.0 T 4 -167.5814529 0.292964E-06 0.142E-02 0.84 1.0 T 5 -167.5814543 -0.140464E-05 0.310E-03 0.84 2.7 T 6 -167.5814544 -0.705138E-07 0.129E-03 0.84 6.6 T 7 -167.5814544 -0.683161E-08 0.838E-04 0.84 10.1 T 8 -167.5814544 -0.656235E-08 0.283E-04 0.84 30.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4305369 Eh change -0.1138430E-03 Eh gradient norm : 0.0022846 Eh/α predicted -0.9163195E-04 ( -19.51%) displ. norm : 0.4691949 α lambda -0.1001525E-03 maximum displ.: 0.1994531 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.5810409 -0.167581E+03 0.257E-02 0.84 0.0 T 2 -167.5810396 0.125093E-05 0.267E-02 0.83 1.0 T 3 -167.5810421 -0.251223E-05 0.168E-02 0.84 1.0 T 4 -167.5810422 -0.359294E-07 0.128E-02 0.83 1.0 T 5 -167.5810432 -0.992355E-06 0.234E-03 0.83 3.6 T 6 -167.5810432 -0.429715E-07 0.116E-03 0.83 7.3 T 7 -167.5810432 -0.816044E-08 0.718E-04 0.83 11.8 T 8 -167.5810432 -0.502172E-08 0.251E-04 0.83 33.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4306089 Eh change -0.7202991E-04 Eh gradient norm : 0.0014985 Eh/α predicted -0.6110467E-04 ( -15.17%) displ. norm : 0.4780402 α lambda -0.4508888E-04 maximum displ.: 0.2075073 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.5808292 -0.167581E+03 0.236E-02 0.83 0.0 T 2 -167.5808294 -0.208473E-06 0.205E-02 0.83 1.0 T 3 -167.5808300 -0.619956E-06 0.166E-02 0.83 1.0 T 4 -167.5808306 -0.597801E-06 0.807E-03 0.83 1.1 T 5 -167.5808311 -0.468063E-06 0.262E-03 0.83 3.2 T 6 -167.5808312 -0.436888E-07 0.906E-04 0.83 9.4 T 7 -167.5808312 -0.717063E-08 0.693E-04 0.83 12.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4306520 Eh change -0.4304721E-04 Eh gradient norm : 0.0013342 Eh/α predicted -0.2483573E-04 ( -42.31%) displ. norm : 0.2112760 α lambda -0.2435879E-04 maximum displ.: 0.0939648 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.5819351 -0.167582E+03 0.108E-02 0.83 0.0 T 2 -167.5819346 0.458264E-06 0.137E-02 0.84 1.0 T 3 -167.5819354 -0.745631E-06 0.658E-03 0.83 1.3 T 4 -167.5819353 0.343962E-07 0.451E-03 0.83 1.9 T 5 -167.5819355 -0.157803E-06 0.587E-04 0.83 14.5 T 6 -167.5819355 -0.368831E-08 0.339E-04 0.83 25.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.4306825 Eh change -0.3054126E-04 Eh gradient norm : 0.0012559 Eh/α predicted -0.1242465E-04 ( -59.32%) displ. norm : 0.4171849 α lambda -0.4867253E-04 maximum displ.: 0.1855214 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.5816153 -0.167582E+03 0.255E-02 0.84 0.0 T 2 -167.5816088 0.655950E-05 0.405E-02 0.84 1.0 T 3 -167.5816174 -0.860291E-05 0.129E-02 0.84 1.0 T 4 -167.5816165 0.867379E-06 0.118E-02 0.84 1.0 T 5 -167.5816178 -0.127510E-05 0.125E-03 0.84 6.8 T 6 -167.5816178 -0.219498E-07 0.112E-03 0.84 7.6 T 7 -167.5816178 -0.220339E-07 0.390E-04 0.84 21.8 T 8 -167.5816178 -0.317300E-09 0.277E-04 0.84 30.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -165.4307306 Eh change -0.4807010E-04 Eh gradient norm : 0.0013372 Eh/α predicted -0.2622281E-04 ( -45.45%) displ. norm : 0.3171947 α lambda -0.3770283E-04 maximum displ.: 0.1310872 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.5850778 -0.167585E+03 0.204E-02 0.85 0.0 T 2 -167.5850747 0.308247E-05 0.295E-02 0.85 1.0 T 3 -167.5850793 -0.462635E-05 0.108E-02 0.85 1.0 T 4 -167.5850788 0.515888E-06 0.115E-02 0.85 1.0 T 5 -167.5850796 -0.829890E-06 0.131E-03 0.85 6.5 T 6 -167.5850797 -0.313694E-07 0.113E-03 0.85 7.5 T 7 -167.5850797 -0.140384E-07 0.337E-04 0.85 25.2 T 8 -167.5850797 -0.270262E-09 0.220E-04 0.85 38.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -165.4307545 Eh change -0.2391838E-04 Eh gradient norm : 0.0031359 Eh/α predicted -0.1969539E-04 ( -17.66%) displ. norm : 0.1907493 α lambda -0.2783012E-04 maximum displ.: 0.0876774 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.5839799 -0.167584E+03 0.104E-02 0.85 0.0 T 2 -167.5839792 0.783091E-06 0.140E-02 0.85 1.0 T 3 -167.5839803 -0.113428E-05 0.633E-03 0.85 1.3 T 4 -167.5839801 0.144950E-06 0.353E-03 0.85 2.4 T 5 -167.5839804 -0.275874E-06 0.133E-03 0.85 6.4 T 6 -167.5839804 -0.140435E-07 0.467E-04 0.85 18.2 T 7 -167.5839804 -0.318153E-08 0.177E-04 0.85 48.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4307779 Eh change -0.2336140E-04 Eh gradient norm : 0.0020952 Eh/α predicted -0.1442484E-04 ( -38.25%) displ. norm : 0.2349787 α lambda -0.4513827E-04 maximum displ.: 0.1042392 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.5824666 -0.167582E+03 0.130E-02 0.85 0.0 T 2 -167.5824661 0.502341E-06 0.140E-02 0.85 1.0 T 3 -167.5824669 -0.866904E-06 0.948E-03 0.85 1.0 T 4 -167.5824670 -0.844828E-07 0.503E-03 0.85 1.7 T 5 -167.5824673 -0.308151E-06 0.184E-03 0.85 4.6 T 6 -167.5824673 -0.282333E-07 0.588E-04 0.85 14.4 T 7 -167.5824674 -0.510846E-08 0.231E-04 0.85 36.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4308117 Eh change -0.3388269E-04 Eh gradient norm : 0.0009121 Eh/α predicted -0.2382041E-04 ( -29.70%) displ. norm : 0.3869155 α lambda -0.3704740E-04 maximum displ.: 0.1647205 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.5805814 -0.167581E+03 0.210E-02 0.85 0.0 T 2 -167.5805811 0.318911E-06 0.191E-02 0.85 1.0 T 3 -167.5805817 -0.548360E-06 0.169E-02 0.85 1.0 T 4 -167.5805825 -0.811389E-06 0.815E-03 0.85 1.0 T 5 -167.5805831 -0.611365E-06 0.294E-03 0.85 2.9 T 6 -167.5805832 -0.730910E-07 0.868E-04 0.85 9.8 T 7 -167.5805832 -0.995769E-08 0.390E-04 0.85 21.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4308460 Eh change -0.3428233E-04 Eh gradient norm : 0.0019628 Eh/α predicted -0.1975761E-04 ( -42.37%) displ. norm : 0.2119104 α lambda -0.2139214E-04 maximum displ.: 0.0847810 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.5811635 -0.167581E+03 0.121E-02 0.86 0.0 T 2 -167.5811637 -0.233951E-06 0.786E-03 0.86 1.1 T 3 -167.5811633 0.377023E-06 0.992E-03 0.85 1.0 T 4 -167.5811637 -0.428340E-06 0.257E-03 0.86 3.3 T 5 -167.5811638 -0.100264E-06 0.101E-03 0.86 8.4 T 6 -167.5811638 -0.562869E-08 0.306E-04 0.86 27.7 T 7 -167.5811638 -0.349587E-10 0.289E-04 0.86 29.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.4308718 Eh change -0.2582178E-04 Eh gradient norm : 0.0013975 Eh/α predicted -0.1091087E-04 ( -57.75%) displ. norm : 0.3263570 α lambda -0.3289292E-04 maximum displ.: 0.1317995 α in ANC's #3, #2, #4, ... * RMSD in coord.: 0.5290096 α energy gain -0.1418376E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0112988908789054E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010125 0.010148 0.010176 0.010246 0.010314 0.010369 0.010451 0.010562 0.010629 0.010773 0.010793 Highest eigenvalues 1.490996 1.495521 1.507973 1.508551 1.521089 1.536947 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.5818011 -0.167582E+03 0.186E-02 0.86 0.0 T 2 -167.5818012 -0.177352E-06 0.129E-02 0.86 1.0 T 3 -167.5817995 0.176338E-05 0.180E-02 0.86 1.0 T 4 -167.5818015 -0.205540E-05 0.520E-03 0.86 1.6 T 5 -167.5818018 -0.283348E-06 0.239E-03 0.86 3.6 T 6 -167.5818019 -0.529715E-07 0.543E-04 0.86 15.6 T 7 -167.5818019 -0.535039E-09 0.423E-04 0.86 20.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309060 Eh change -0.3412807E-04 Eh gradient norm : 0.0008852 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0363724 α lambda -0.9758068E-05 maximum displ.: 0.0117910 α in ANC's #16, #2, #9, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.5822049 -0.167582E+03 0.851E-03 0.86 0.0 T 2 -167.5822033 0.158196E-05 0.174E-02 0.86 1.0 T 3 -167.5822055 -0.218905E-05 0.298E-03 0.86 2.8 T 4 -167.5822054 0.432026E-07 0.384E-03 0.86 2.2 T 5 -167.5822055 -0.692408E-07 0.876E-04 0.86 9.7 T 6 -167.5822055 -0.121804E-07 0.579E-04 0.86 14.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309141 Eh change -0.8145221E-05 Eh gradient norm : 0.0008556 Eh/α predicted -0.4897095E-05 ( -39.88%) displ. norm : 0.1081970 α lambda -0.2228252E-04 maximum displ.: 0.0424414 α in ANC's #16, #9, #2, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.5830536 -0.167583E+03 0.149E-02 0.85 0.0 T 2 -167.5830501 0.343483E-05 0.257E-02 0.85 1.0 T 3 -167.5830549 -0.475365E-05 0.578E-03 0.85 1.5 T 4 -167.5830548 0.122538E-06 0.667E-03 0.85 1.3 T 5 -167.5830550 -0.183039E-06 0.225E-03 0.85 3.8 T 6 -167.5830550 -0.521440E-07 0.584E-04 0.85 14.5 T 7 -167.5830550 -0.112789E-08 0.345E-04 0.85 24.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309258 Eh change -0.1167852E-04 Eh gradient norm : 0.0019701 Eh/α predicted -0.1120868E-04 ( -4.02%) displ. norm : 0.0661517 α lambda -0.1634126E-04 maximum displ.: 0.0255447 α in ANC's #16, #9, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.5826966 -0.167583E+03 0.134E-02 0.86 0.0 T 2 -167.5826936 0.302681E-05 0.259E-02 0.86 1.0 T 3 -167.5826977 -0.404700E-05 0.501E-03 0.86 1.7 T 4 -167.5826974 0.218784E-06 0.580E-03 0.86 1.5 T 5 -167.5826977 -0.283503E-06 0.111E-03 0.86 7.6 T 6 -167.5826977 -0.222047E-07 0.614E-04 0.86 13.8 T 7 -167.5826977 -0.224651E-08 0.281E-04 0.86 30.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309395 Eh change -0.1375239E-04 Eh gradient norm : 0.0011037 Eh/α predicted -0.8190087E-05 ( -40.45%) displ. norm : 0.0537363 α lambda -0.7817887E-05 maximum displ.: 0.0207224 α in ANC's #2, #16, #9, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.5821766 -0.167582E+03 0.736E-03 0.86 0.0 T 2 -167.5821756 0.961931E-06 0.143E-02 0.86 1.0 T 3 -167.5821769 -0.125341E-05 0.276E-03 0.86 3.1 T 4 -167.5821768 0.741489E-07 0.339E-03 0.86 2.5 T 5 -167.5821769 -0.918187E-07 0.667E-04 0.86 12.7 T 6 -167.5821769 -0.747593E-08 0.274E-04 0.86 30.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309476 Eh change -0.8074774E-05 Eh gradient norm : 0.0006258 Eh/α predicted -0.3915226E-05 ( -51.51%) displ. norm : 0.0927391 α lambda -0.7939420E-05 maximum displ.: 0.0358172 α in ANC's #2, #16, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.5819406 -0.167582E+03 0.129E-02 0.86 0.0 T 2 -167.5819378 0.286557E-05 0.262E-02 0.86 1.0 T 3 -167.5819414 -0.359008E-05 0.436E-03 0.86 1.9 T 4 -167.5819412 0.169816E-06 0.571E-03 0.86 1.5 T 5 -167.5819414 -0.212595E-06 0.726E-04 0.86 11.7 T 6 -167.5819414 -0.785758E-08 0.598E-04 0.86 14.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309563 Eh change -0.8664177E-05 Eh gradient norm : 0.0008156 Eh/α predicted -0.3988819E-05 ( -53.96%) displ. norm : 0.1095941 α lambda -0.6960348E-05 maximum displ.: 0.0456487 α in ANC's #2, #16, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.5820279 -0.167582E+03 0.120E-02 0.86 0.0 T 2 -167.5820257 0.219191E-05 0.231E-02 0.85 1.0 T 3 -167.5820285 -0.276110E-05 0.454E-03 0.86 1.9 T 4 -167.5820283 0.200294E-06 0.603E-03 0.86 1.4 T 5 -167.5820285 -0.242745E-06 0.623E-04 0.86 13.6 T 6 -167.5820285 -0.412820E-08 0.538E-04 0.86 15.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309629 Eh change -0.6603132E-05 Eh gradient norm : 0.0006456 Eh/α predicted -0.3500846E-05 ( -46.98%) displ. norm : 0.0680841 α lambda -0.3484489E-05 maximum displ.: 0.0305628 α in ANC's #2, #16, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.5822159 -0.167582E+03 0.592E-03 0.86 0.0 T 2 -167.5822156 0.279127E-06 0.929E-03 0.86 1.0 T 3 -167.5822160 -0.371984E-06 0.289E-03 0.86 2.9 T 4 -167.5822160 0.467650E-07 0.286E-03 0.86 3.0 T 5 -167.5822160 -0.631806E-07 0.296E-04 0.86 28.6 T 6 -167.5822160 -0.123325E-08 0.239E-04 0.86 35.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.4309664 Eh change -0.3557956E-05 Eh gradient norm : 0.0004313 Eh/α predicted -0.1748796E-05 ( -50.85%) displ. norm : 0.0669496 α lambda -0.3392025E-05 maximum displ.: 0.0330730 α in ANC's #2, #3, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 50 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0218749 Eh -13.7267 kcal/mol total RMSD : 0.8891766 a0 0.4705 Å total power (kW/mol): -1.1486503 (step) -3.9551 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.521 sec optimizer setup ... 0 min, 0.002 sec ( 0.010%) model hessian ... 0 min, 1.058 sec ( 7.284%) ANC generation ... 0 min, 0.057 sec ( 0.393%) coordinate transformation ... 0 min, 0.006 sec ( 0.039%) single point calculation ... 0 min, 13.224 sec ( 91.065%) optimization log ... 0 min, 0.033 sec ( 0.227%) hessian update ... 0 min, 0.008 sec ( 0.052%) rational function ... 0 min, 0.027 sec ( 0.189%) ================ final structure: ================ 139 xtb: 6.5.1 (b24c23e) N -3.09295545875855 -3.39155785019424 2.48847378436965 C -3.00854803892007 -4.38156658259998 1.43961148882200 C -2.27135086693871 -5.62199438722937 1.94973739078610 N -2.86252888367809 -6.05499160224574 3.20494583568827 C -4.04990090961029 -6.88165305010342 3.04065939727780 C -4.98667286398089 -6.56550449336099 4.21036765462033 N -5.30475795670806 -5.14783586947431 4.17463116167462 Mo -3.68519300460775 -3.96206419789499 4.32674024217716 N -2.48598258495253 -5.00072815838909 5.65206809085124 C -1.34482190306108 -5.58285774335894 5.00655120432204 C -1.87569609633585 -6.68122117915383 4.07574420511932 H -0.60952184929593 -6.00745165597405 5.69591359322114 H -0.82399108596378 -4.82742351835023 4.39345920636369 H -2.36946117171130 -7.42701070503188 4.70103519677099 H -1.07469298342848 -7.17019630933214 3.50194206889432 H -5.87255315814454 -7.20763859156699 4.14924259948830 H -4.45871439701739 -6.80791852182895 5.14542672031503 H -4.54928212019722 -6.61411087569669 2.10729698083692 H -3.79891628290559 -7.95391285734617 3.00594551763141 H -2.49240996214667 -4.01640518998804 0.55042976328065 H -4.01445105095394 -4.68308078879044 1.10055194801498 H -1.22968621150125 -5.34566763345821 2.13941516341795 H -2.28531764986820 -6.42207463331034 1.19104003916052 C -1.60017707163304 -0.92212061597892 -3.60967160647854 C -2.08775367269988 -0.72121232439450 -2.18010403482554 C -2.71147014793671 -2.01111383203730 -1.62374646933160 N -3.22791853703542 -1.96488768190271 -0.26936173958125 C -4.36643695640917 -1.08939178003089 -0.08786732757706 C -4.98535150565089 -1.36679882300180 1.27735712486020 C -3.96630969414499 -1.10725725478359 2.38042820784620 C -2.72345944001400 -2.00653086391015 2.18047489626655 C -1.61968360849071 -1.60036311445250 3.20863748012740 C -1.26412241826173 -0.10113676110691 3.29115906528259 C 0.24707385579721 -0.05539726300805 3.51739266323126 C 0.74922568127228 -1.22368017509746 2.67750358681247 C -0.26718567825416 -2.32020179961014 2.99297280125495 C -2.21924324633053 -1.72266855042191 0.74534780523886 C -10.25765414623018 0.24425754855555 3.68847365935206 C -9.91887253352237 -1.08860578028535 4.34615032211057 C -8.45327247019494 -1.46298053070185 4.12031276614192 N -8.16358846702102 -2.81829606033422 4.54734742538808 C -8.30718004785233 -2.98895970324198 5.98649534105063 C -7.44992623701940 -4.14384671622412 6.49663449780056 C -7.42572301584982 -5.27842339421934 5.48062619691280 C -6.73731010306347 -4.83054578152823 4.15869182127992 C -7.46694607645307 -5.52092325095295 2.95790210219508 C -8.96664799000318 -5.17571407297234 2.83893988762930 C -9.23766838104677 -5.06446416662649 1.33923885261048 C -7.95942308255301 -4.42824384134286 0.80826317421494 C -6.86308244979148 -5.15753630323707 1.58546145758437 C -6.88337426987994 -3.29838634607689 4.04987804487677 C -2.19029540586961 -10.94202757413290 8.31532347370513 C -2.46013365726278 -9.45683419086676 8.52312541997522 C -3.07737913632143 -8.82485100556864 7.26410831353101 N -3.41695752697935 -7.41660511639894 7.33419946402731 C -4.58796286398453 -7.14100033819877 8.15474844179448 C -4.63067971723036 -5.66928280096784 8.56116173715215 C -4.07127124696034 -4.79879910052998 7.44507328190710 C -2.59772634647270 -5.10682360134382 7.09443425767715 C -1.68229235414658 -4.02878747831495 7.75672366129784 C -1.87681140570461 -3.75670176768554 9.25250798811153 C -0.72635634540112 -2.80744277210560 9.58699399414698 C 0.44007383766329 -3.26794896313270 8.69675463508828 C -0.16581958392066 -4.25298288653930 7.68116157951647 C -2.30300462281968 -6.53513397345109 7.62962743703103 H -1.15924994174342 -0.00521133295475 -3.99455390343029 H -2.42690695621397 -1.20510821906862 -4.25792789947586 H -0.84890138111869 -1.70835797051738 -3.64971645628211 H -2.82951868190085 0.07968481763714 -2.15912294422401 H -1.24782242756160 -0.42072984676402 -1.55007086752669 H -3.54255759362857 -2.31045822993572 -2.27023708866446 H -1.96045810003292 -2.80823642593172 -1.66015911958186 H -4.08424549771839 -0.02173947442126 -0.14422162291674 H -5.08945856583346 -1.29684974674838 -0.88123222181132 H -5.86526630645580 -0.73605681852562 1.41860409497942 H -5.29104288801462 -2.41326121881496 1.31597033017072 H -3.67906663897195 -0.05458547949135 2.35956655834646 H -4.39526894408779 -1.33927804411745 3.35952886867392 H -2.03647569078663 -1.93134196180099 4.17066990901612 H -1.49345478123642 0.41332837526898 2.35720228685226 H -1.81357843653127 0.39736670368413 4.08897689148531 H 0.68304559461904 0.89917434823503 3.22378558166023 H 0.47478630338684 -0.23242745903990 4.56986596622304 H 0.71373138722370 -0.96085151870777 1.61896673745673 H 1.76858296169166 -1.51766989270331 2.92616894237490 H 0.02769189032003 -2.81768337527472 3.91922965809312 H -0.31840347119847 -3.07764653269075 2.21243188001250 H -1.34213533124264 -2.32772669191332 0.50780330988866 H -1.89910090167154 -0.66796251582852 0.72719873001232 H -9.62884990663847 1.03704323951600 4.08908159403089 H -10.09911992448053 0.19234684891945 2.61339913372501 H -11.29753435799957 0.50441730593805 3.87136158832314 H -10.12511822285376 -1.02516325190893 5.41539409992567 H -10.54648907831036 -1.87761818599511 3.92832676280053 H -7.80157933537440 -0.72761654731150 4.63064297299477 H -8.24355042474033 -1.40197289282244 3.04883995463804 H -9.36427565516589 -3.19266940957117 6.19090859338134 H -8.02797269196368 -2.06713339640604 6.52611497786804 H -6.43201771933064 -3.79372349841593 6.66696119084496 H -7.85307547990007 -4.49695375341694 7.44766420916511 H -6.89003797347651 -6.13128749519527 5.89965457747313 H -8.45118186681538 -5.58652087952157 5.27960276092137 H -7.38380249976719 -6.60209801883981 3.10088642524945 H -9.59647582440021 -5.93629204570587 3.30037106911346 H -9.15867630010959 -4.22073522428107 3.32354697648489 H -9.36736869478573 -6.05623875099006 0.90032680012606 H -10.12613410557963 -4.47262222512035 1.12188185137680 H -7.95497630715206 -3.36349356756636 1.04548729137370 H -7.84379735715604 -4.53916942070857 -0.27011776686050 H -5.96452662030143 -4.54982099836445 1.70585674590398 H -6.58824115393700 -6.06723755288193 1.04710333421666 H -6.02986376219346 -2.84937549146779 4.58275187995147 H -6.81035011575834 -3.00321111638777 3.00376028938182 H -3.11477128259454 -11.46985916493611 8.09030110919978 H -1.75396444675483 -11.37881702516620 9.21098988170333 H -1.49957716942085 -11.09241542237184 7.48797013351225 H -3.13598587422572 -9.32813483387334 9.37098560688526 H -1.52431859832997 -8.94679903214415 8.76156361718003 H -2.37216829614878 -8.95341447152846 6.43504771460810 H -3.99544033688669 -9.36269752416919 7.00662479580270 H -4.61657306835274 -7.76687872012785 9.06092235067445 H -5.47116358057483 -7.39099034407022 7.55395004345094 H -4.05895084225009 -5.51809047937974 9.47768882148711 H -5.66298461035610 -5.38464368015139 8.76946554607945 H -4.62999759100321 -4.97423426325841 6.52427935388508 H -4.17601631047020 -3.74369578046725 7.69917371547321 H -1.91794205401226 -3.10624004041779 7.20698707575525 H -1.76315602609383 -4.68074350805946 9.82171135401298 H -2.84421806859660 -3.31863937430938 9.48943240860215 H -1.01256599620766 -1.78564248408357 9.33328378324381 H -0.47086200664363 -2.83075790438601 10.64610405302560 H 1.21881088451027 -3.75228595537430 9.28599342393844 H 0.89367756254430 -2.41712195037612 8.18863786549321 H 0.07267205446712 -5.27621019775352 7.97446075383733 H 0.22464360712272 -4.08142571395290 6.68053242137477 H -2.09686666545100 -6.48004051332472 8.70900405183756 H -1.41823926330352 -6.95572220210605 7.15358090462035 N -3.85528866269359 -2.54119278456657 5.36514089974991 H -3.99478200490825 -1.76053558777773 5.99791044047839 Bond Distances (Angstroems) --------------------------- N1-C2=1.4448 N1-Mo8=2.0138 N1-C31=1.4662 C2-N1=1.4448 C2-C3=1.5305 C2-H20=1.0910 C2-H21=1.1035 C3-C2=1.5305 C3-N4=1.4535 C3-H22=1.0943 C3-H23=1.1027 N4-C3=1.4535 N4-C5=1.4561 N4-Mo8=2.5131 N4-C11=1.4575 C5-N4=1.4561 C5-C6=1.5316 C5-H18=1.0918 C5-H19=1.1018 C6-C5=1.5316 C6-N7=1.4534 C6-H16=1.0958 C6-H17=1.1008 N7-C6=1.4534 N7-Mo8=2.0130 N7-C45=1.4674 Mo8-N1=2.0138 Mo8-N4=2.5131 Mo8-N7=2.0130 Mo8-N9=2.0672 Mo8-N138=1.7681 N9-Mo8=2.0672 N9-C10=1.4345 N9-C59=1.4506 C10-N9=1.4345 C10-C11=1.5345 C10-H12=1.0937 C10-H13=1.1036 C11-N4=1.4575 C11-C10=1.5345 C11-H14=1.0913 C11-H15=1.1000 H12-C10=1.0937 H13-C10=1.1036 H14-C11=1.0913 H15-C11=1.1000 H16-C6=1.0958 H17-C6=1.1008 H18-C5=1.0918 H19-C5=1.1018 H20-C2=1.0910 H21-C2=1.1035 H22-C3=1.0943 H23-C3=1.1027 C24-C25=1.5237 C24-H66=1.0878 C24-H67=1.0880 C24-H68=1.0882 C25-C24=1.5237 C25-C26=1.5370 C25-H69=1.0918 C25-H70=1.0921 C26-C25=1.5370 C26-N27=1.4502 C26-H71=1.0947 C26-H72=1.0958 N27-C26=1.4502 N27-C28=1.4476 N27-C37=1.4511 C28-N27=1.4476 C28-C29=1.5244 C28-H73=1.1058 C28-H74=1.0933 C29-C28=1.5244 C29-C30=1.5240 C29-H75=1.0918 C29-H76=1.0909 C30-C29=1.5240 C30-C31=1.5470 C30-H77=1.0914 C30-H78=1.0938 C31-N1=1.4662 C31-C30=1.5470 C31-C32=1.5622 C31-C37=1.5474 C32-C31=1.5622 C32-C33=1.5430 C32-C36=1.5472 C32-H79=1.0994 C33-C32=1.5430 C33-C34=1.5287 C33-H80=1.0907 C33-H81=1.0895 C34-C33=1.5287 C34-C35=1.5240 C34-H82=1.0897 C34-H83=1.0913 C35-C34=1.5240 C35-C36=1.5281 C35-H84=1.0913 C35-H85=1.0897 C36-C32=1.5472 C36-C35=1.5281 C36-H86=1.0920 C36-H87=1.0888 C37-N27=1.4511 C37-C31=1.5474 C37-H88=1.0917 C37-H89=1.1024 C38-C39=1.5244 C38-H90=1.0883 C38-H91=1.0879 C38-H92=1.0874 C39-C38=1.5244 C39-C40=1.5294 C39-H93=1.0908 C39-H94=1.0913 C40-C39=1.5294 C40-N41=1.4502 C40-H95=1.1072 C40-H96=1.0935 N41-C40=1.4502 N41-C42=1.4563 N41-C51=1.4550 C42-N41=1.4563 C42-C43=1.5261 C42-H97=1.0958 C42-H98=1.1040 C43-C42=1.5261 C43-C44=1.5232 C43-H99=1.0898 C43-H100=1.0916 C44-C43=1.5232 C44-C45=1.5563 C44-H101=1.0908 C44-H102=1.0894 C45-N7=1.4674 C45-C44=1.5563 C45-C46=1.5655 C45-C51=1.5429 C46-C45=1.5655 C46-C47=1.5435 C46-C50=1.5428 C46-H103=1.0938 C47-C46=1.5435 C47-C48=1.5280 C47-H104=1.0900 C47-H105=1.0880 C48-C47=1.5280 C48-C49=1.5234 C48-H106=1.0923 C48-H107=1.0894 C49-C48=1.5234 C49-C50=1.5290 C49-H108=1.0909 C49-H109=1.0902 C50-C46=1.5428 C50-C49=1.5290 C50-H110=1.0914 C50-H111=1.0922 C51-N41=1.4550 C51-C45=1.5429 C51-H112=1.1018 C51-H113=1.0894 C52-C53=1.5237 C52-H114=1.0881 C52-H115=1.0878 C52-H116=1.0882 C53-C52=1.5237 C53-C54=1.5380 C53-H117=1.0919 C53-H118=1.0921 C54-C53=1.5380 C54-N55=1.4503 C54-H119=1.0960 C54-H120=1.0947 N55-C54=1.4503 N55-C56=1.4562 N55-C65=1.4509 C56-N55=1.4562 C56-C57=1.5274 C56-H121=1.1017 C56-H122=1.0970 C57-C56=1.5274 C57-C58=1.5220 C57-H123=1.0908 C57-H124=1.0909 C58-C57=1.5220 C58-C59=1.5457 C58-H125=1.0912 C58-H126=1.0903 C59-N9=1.4506 C59-C58=1.5457 C59-C60=1.5617 C59-C65=1.5535 C60-C59=1.5617 C60-C61=1.5327 C60-C64=1.5348 C60-H127=1.0995 C61-C60=1.5327 C61-C62=1.5286 C61-H128=1.0912 C61-H129=1.0881 C62-C61=1.5286 C62-C63=1.5379 C62-H130=1.0910 C62-H131=1.0897 C63-C62=1.5379 C63-C64=1.5391 C63-H132=1.0901 C63-H133=1.0899 C64-C60=1.5348 C64-C63=1.5391 C64-H134=1.0908 C64-H135=1.0877 C65-N55=1.4509 C65-C59=1.5535 C65-H136=1.1003 C65-H137=1.0892 H66-C24=1.0878 H67-C24=1.0880 H68-C24=1.0882 H69-C25=1.0918 H70-C25=1.0921 H71-C26=1.0947 H72-C26=1.0958 H73-C28=1.1058 H74-C28=1.0933 H75-C29=1.0918 H76-C29=1.0909 H77-C30=1.0914 H78-C30=1.0938 H79-C32=1.0994 H80-C33=1.0907 H81-C33=1.0895 H82-C34=1.0897 H83-C34=1.0913 H84-C35=1.0913 H85-C35=1.0897 H86-C36=1.0920 H87-C36=1.0888 H88-C37=1.0917 H89-C37=1.1024 H90-C38=1.0883 H91-C38=1.0879 H92-C38=1.0874 H93-C39=1.0908 H94-C39=1.0913 H95-C40=1.1072 H96-C40=1.0935 H97-C42=1.0958 H98-C42=1.1040 H99-C43=1.0898 H100-C43=1.0916 H101-C44=1.0908 H102-C44=1.0894 H103-C46=1.0938 H104-C47=1.0900 H105-C47=1.0880 H106-C48=1.0923 H107-C48=1.0894 H108-C49=1.0909 H109-C49=1.0902 H110-C50=1.0914 H111-C50=1.0922 H112-C51=1.1018 H113-C51=1.0894 H114-C52=1.0881 H115-C52=1.0878 H116-C52=1.0882 H117-C53=1.0919 H118-C53=1.0921 H119-C54=1.0960 H120-C54=1.0947 H121-C56=1.1017 H122-C56=1.0970 H123-C57=1.0908 H124-C57=1.0909 H125-C58=1.0912 H126-C58=1.0903 H127-C60=1.0995 H128-C61=1.0912 H129-C61=1.0881 H130-C62=1.0910 H131-C62=1.0897 H132-C63=1.0901 H133-C63=1.0899 H134-C64=1.0908 H135-C64=1.0877 H136-C65=1.1003 H137-C65=1.0892 N138-Mo8=1.7681 N138-H139=1.0145 H139-N138=1.0145 C H Rav=1.0931 sigma=0.0049 Rmin=1.0874 Rmax=1.1072 84 C C Rav=1.5362 sigma=0.0119 Rmin=1.5220 Rmax=1.5655 39 N H Rav=1.0145 sigma=0.0000 Rmin=1.0145 Rmax=1.0145 1 N C Rav=1.4529 sigma=0.0071 Rmin=1.4345 Rmax=1.4674 18 Mo N Rav=2.0750 sigma=0.2424 Rmin=1.7681 Rmax=2.5131 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.06 C31-N1-C2=118.69 C31-N1-Mo8=122.24 C3-C2-N1=109.97 H20-C2-N1=112.95 H20-C2-C3=108.36 H21-C2-N1=110.92 H21-C2-C3=108.67 H21-C2-H20=105.80 N4-C3-C2=109.47 H22-C3-C2=108.16 H22-C3-N4=108.22 H23-C3-C2=110.65 H23-C3-N4=111.89 H23-C3-H22=108.33 C5-N4-C3=113.79 Mo8-N4-C3=105.70 Mo8-N4-C5=104.85 C11-N4-C3=111.63 C11-N4-C5=112.06 C11-N4-Mo8=108.23 C6-C5-N4=107.18 H18-C5-N4=109.29 H18-C5-C6=108.82 H19-C5-N4=111.73 H19-C5-C6=111.36 H19-C5-H18=108.40 N7-C6-C5=108.45 H16-C6-C5=109.32 H16-C6-N7=113.16 H17-C6-C5=108.05 H17-C6-N7=109.92 H17-C6-H16=107.82 Mo8-N7-C6=113.37 C45-N7-C6=115.14 C45-N7-Mo8=131.22 N4-Mo8-N1= 74.47 N7-Mo8-N1=109.54 N7-Mo8-N4= 74.87 N9-Mo8-N1=123.85 N9-Mo8-N4= 71.21 N9-Mo8-N7=102.66 N138-Mo8-N1=109.68 N138-Mo8-N4=164.35 N138-Mo8-N7=116.13 N138-Mo8-N9= 94.76 C10-N9-Mo8=112.14 C59-N9-Mo8=129.02 C59-N9-C10=118.62 C11-C10-N9=106.75 H12-C10-N9=114.13 H12-C10-C11=109.70 H13-C10-N9=110.34 H13-C10-C11=108.44 H13-C10-H12=107.38 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=312.79 C3-C2-N1-C31=131.87 H20-C2-N1-Mo8=191.60 H20-C2-N1-C31= 10.68 H21-C2-N1-Mo8= 73.02 H21-C2-N1-C31=252.10 N4-C3-C2-N1= 50.77 N4-C3-C2-H20=174.67 N4-C3-C2-H21=289.18 H22-C3-C2-N1=293.05 H22-C3-C2-H20= 56.96 H22-C3-C2-H21=171.47 H23-C3-C2-N1=174.54 H23-C3-C2-H20=298.44 H23-C3-C2-H21= 52.96 C5-N4-C3-C2= 83.03 C5-N4-C3-H22=200.70 C5-N4-C3-H23=319.99 Mo8-N4-C3-C2=328.52 Mo8-N4-C3-H22= 86.20 Mo8-N4-C3-H23=205.48 C11-N4-C3-C2=211.08 C11-N4-C3-H22=328.75 C11-N4-C3-H23= 88.04 C6-C5-N4-C3=213.65 C6-C5-N4-Mo8=328.66 C6-C5-N4-C11= 85.83 H18-C5-N4-C3=331.42 H18-C5-N4-Mo8= 86.43 H18-C5-N4-C11=203.59 H19-C5-N4-C3= 91.39 H19-C5-N4-Mo8=206.40 H19-C5-N4-C11=323.57 N7-C6-C5-N4= 59.06 N7-C6-C5-H18=300.98 N7-C6-C5-H19=181.55 H16-C6-C5-N4=182.86 H16-C6-C5-H18= 64.78 H16-C6-C5-H19=305.35 H17-C6-C5-N4=299.95 H17-C6-C5-H18=181.87 H17-C6-C5-H19= 62.44 Mo8-N7-C6-C5=300.22 Mo8-N7-C6-H16=178.75 Mo8-N7-C6-H17= 58.15 C45-N7-C6-C5=125.53 C45-N7-C6-H16= 4.06 C45-N7-C6-H17=243.46 N4-Mo8-N1-C2= 21.46 N4-Mo8-N1-C31=202.42 N7-Mo8-N1-C2=314.17 N7-Mo8-N1-C31=135.13 N9-Mo8-N1-C2= 75.38 N9-Mo8-N1-C31=256.33 N138-Mo8-N1-C2=185.62 N138-Mo8-N1-C31= 6.58 N1-Mo8-N4-C3= 7.37 N1-Mo8-N4-C5=246.84 N1-Mo8-N4-C11=127.08 N7-Mo8-N4-C3=123.14 N7-Mo8-N4-C5= 2.61 N7-Mo8-N4-C11=242.85 N9-Mo8-N4-C3=232.52 N9-Mo8-N4-C5=111.99 N9-Mo8-N4-C11=352.23 N138-Mo8-N4-C3=259.71 N138-Mo8-N4-C5=139.18 N138-Mo8-N4-C11= 19.42 N1-Mo8-N7-C6= 96.75 N1-Mo8-N7-C45=270.36 N4-Mo8-N7-C6= 29.73 N4-Mo8-N7-C45=203.34 N9-Mo8-N7-C6=323.48 N9-Mo8-N7-C45=137.09 N138-Mo8-N7-C6=221.65 N138-Mo8-N7-C45= 35.26 C10-N9-Mo8-N1=344.04 C10-N9-Mo8-N4= 39.38 C10-N9-Mo8-N7=108.34 C10-N9-Mo8-N138=226.48 C59-N9-Mo8-N1=158.50 C59-N9-Mo8-N4=213.83 C59-N9-Mo8-N7=282.80 C59-N9-Mo8-N138= 40.94 C11-C10-N9-Mo8=292.44 C11-C10-N9-C59=117.34 H12-C10-N9-Mo8=171.08 H12-C10-N9-C59=355.98 H13-C10-N9-Mo8= 50.08 H13-C10-N9-C59=234.98 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 307 : : # atomic orbitals 306 : : # shells 194 : : # electrons 311 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.5822160 -0.167582E+03 0.101E-04 0.86 0.0 T 2 -167.5822160 0.121133E-09 0.182E-04 0.86 46.7 T 3 -167.5822160 -0.227629E-09 0.328E-05 0.86 258.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6606082 -17.9761 ... ... ... ... 150 2.0000 -0.3429428 -9.3319 151 2.0000 -0.3405866 -9.2678 152 2.0000 -0.3362468 -9.1497 153 2.0000 -0.3263219 -8.8797 154 2.0000 -0.3201177 -8.7108 155 2.0000 -0.3124828 -8.5031 156 1.0000 -0.2387988 -6.4980 (HOMO) 157 -0.2073453 -5.6422 (LUMO) 158 -0.1745780 -4.7505 159 -0.1366389 -3.7181 160 -0.0898011 -2.4436 161 -0.0095463 -0.2598 ... ... ... 306 2.1592581 58.7564 ------------------------------------------------------------- HL-Gap 0.0314536 Eh 0.8559 eV Fermi-level -0.2493564 Eh -6.7853 eV SCC (total) 0 d, 0 h, 0 min, 0.187 sec SCC setup ... 0 min, 0.004 sec ( 2.078%) Dispersion ... 0 min, 0.005 sec ( 2.626%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.017 sec ( 9.018%) iterations ... 0 min, 0.056 sec ( 30.147%) molecular gradient ... 0 min, 0.103 sec ( 54.911%) printout ... 0 min, 0.002 sec ( 0.987%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.430966446622 Eh :: :: total w/o Gsasa/hb -165.387106359535 Eh :: :: gradient norm 0.000431109297 Eh/a0 :: :: HOMO-LUMO gap 0.855894957618 eV :: ::.................................................:: :: SCC energy -167.582216038424 Eh :: :: -> isotropic ES 0.123475012799 Eh :: :: -> anisotropic ES 0.038434294688 Eh :: :: -> anisotropic XC 0.101872955804 Eh :: :: -> dispersion -0.188183444696 Eh :: :: -> Gsolv -0.053118798438 Eh :: :: -> Gelec -0.009258711351 Eh :: :: -> Gsasa -0.048383966959 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.139038910301 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00043 estimated CPU time 140.40 min estimated wall time 11.71 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.94 13.85 19.43 22.97 27.13 32.32 eigval : 34.93 36.99 41.21 43.47 47.56 48.23 eigval : 54.83 59.13 62.36 68.33 72.91 79.27 eigval : 81.39 84.18 87.84 91.48 92.65 101.28 eigval : 105.32 109.86 111.35 122.08 129.58 138.25 eigval : 149.92 153.73 156.51 166.29 170.30 171.85 eigval : 177.36 185.65 188.43 196.94 202.21 213.86 eigval : 222.56 228.22 232.59 236.22 237.29 238.37 eigval : 242.16 246.52 251.76 262.81 269.84 282.02 eigval : 286.83 294.83 299.51 303.26 306.50 319.57 eigval : 319.78 328.02 342.43 344.02 354.59 355.30 eigval : 363.48 366.73 373.99 383.64 392.67 395.46 eigval : 399.10 403.44 408.09 417.45 429.69 438.16 eigval : 452.28 452.87 459.85 476.68 483.58 494.86 eigval : 507.62 521.12 527.03 529.05 538.91 548.89 eigval : 556.15 569.72 574.56 580.79 588.78 591.13 eigval : 593.54 611.93 612.77 616.81 649.69 652.03 eigval : 653.98 748.90 758.35 771.34 774.84 781.20 eigval : 791.54 797.22 811.87 833.46 840.97 842.76 eigval : 843.82 850.12 856.05 862.48 866.18 867.47 eigval : 874.52 877.44 879.79 884.49 897.82 901.39 eigval : 903.47 905.52 911.26 912.28 916.63 920.52 eigval : 925.98 930.72 935.18 939.84 945.36 951.15 eigval : 952.00 955.75 957.93 961.05 964.16 969.06 eigval : 972.39 980.24 981.62 983.05 985.25 991.17 eigval : 992.58 993.89 1000.41 1003.00 1005.43 1011.35 eigval : 1012.47 1024.96 1034.96 1040.48 1047.33 1048.51 eigval : 1052.85 1055.32 1059.30 1059.97 1062.99 1065.83 eigval : 1078.33 1081.75 1083.12 1085.40 1087.01 1087.51 eigval : 1092.28 1098.83 1100.35 1103.48 1103.86 1104.51 eigval : 1105.85 1108.07 1110.62 1111.13 1117.20 1121.02 eigval : 1121.44 1126.79 1128.15 1128.73 1132.65 1137.46 eigval : 1140.22 1144.65 1145.69 1153.06 1159.60 1162.95 eigval : 1163.29 1165.31 1168.48 1168.68 1171.96 1172.46 eigval : 1179.75 1181.71 1185.20 1187.43 1198.44 1201.28 eigval : 1201.87 1207.11 1207.59 1209.10 1210.91 1214.03 eigval : 1214.67 1220.73 1224.35 1226.86 1227.27 1228.11 eigval : 1228.33 1231.61 1233.31 1234.97 1240.81 1250.58 eigval : 1253.43 1259.94 1261.66 1263.26 1265.18 1265.48 eigval : 1268.65 1271.06 1274.84 1284.69 1287.27 1290.56 eigval : 1293.52 1294.50 1296.77 1297.38 1298.22 1299.02 eigval : 1300.89 1301.60 1303.14 1306.32 1307.64 1308.12 eigval : 1312.94 1314.25 1315.18 1318.46 1319.43 1320.86 eigval : 1321.09 1322.10 1323.29 1325.81 1326.83 1328.06 eigval : 1331.44 1333.14 1334.95 1337.07 1338.59 1340.94 eigval : 1346.62 1347.93 1350.38 1351.09 1353.18 1356.78 eigval : 1357.03 1360.83 1362.38 1366.35 1379.00 1411.79 eigval : 1412.02 1413.18 1446.40 1453.88 1457.61 1460.56 eigval : 1462.06 1464.44 1468.03 1468.46 1473.77 1475.03 eigval : 1476.61 1477.98 1478.45 1479.53 1480.18 1481.71 eigval : 1483.45 1484.76 1485.01 1487.17 1487.46 1489.05 eigval : 1491.55 1491.62 1492.75 1493.53 1495.98 1497.66 eigval : 1498.91 1499.50 1499.78 1500.15 1500.27 1501.42 eigval : 1501.74 1503.32 1503.58 1508.04 1509.62 1510.33 eigval : 1513.32 1516.97 2768.60 2784.67 2794.94 2803.21 eigval : 2805.99 2824.43 2827.28 2832.26 2836.81 2841.56 eigval : 2842.68 2848.71 2856.70 2857.71 2882.59 2904.99 eigval : 2909.25 2917.73 2919.55 2921.46 2928.97 2931.75 eigval : 2941.93 2942.61 2946.73 2947.02 2950.98 2954.81 eigval : 2955.82 2959.16 2962.37 2965.62 2966.18 2966.80 eigval : 2968.94 2969.89 2970.94 2972.29 2972.67 2972.74 eigval : 2972.82 2973.71 2976.08 2976.23 2977.72 2980.56 eigval : 2981.69 2982.80 2983.56 2983.76 2985.49 2985.54 eigval : 2987.05 2987.56 2988.46 2990.75 2991.34 2992.65 eigval : 2993.16 2993.88 2994.08 2994.37 2994.73 2997.93 eigval : 3001.06 3001.36 3001.80 3002.20 3002.32 3003.83 eigval : 3005.05 3011.28 3012.57 3018.35 3024.45 3024.65 eigval : 3025.62 3026.67 3026.98 3027.30 3029.95 3033.39 eigval : 3033.95 3036.46 3352.91 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6606084 -17.9761 ... ... ... ... 144 2.0000 -0.3946949 -10.7402 145 2.0000 -0.3827261 -10.4145 146 2.0000 -0.3782514 -10.2927 147 2.0000 -0.3698589 -10.0644 148 2.0000 -0.3504641 -9.5366 149 2.0000 -0.3449407 -9.3863 150 2.0000 -0.3429428 -9.3319 151 2.0000 -0.3405866 -9.2678 152 2.0000 -0.3362468 -9.1497 153 2.0000 -0.3263220 -8.8797 154 2.0000 -0.3201178 -8.7108 155 2.0000 -0.3124830 -8.5031 156 1.0000 -0.2387989 -6.4980 (HOMO) 157 -0.2073453 -5.6422 (LUMO) 158 -0.1745780 -4.7505 159 -0.1366390 -3.7181 160 -0.0898011 -2.4436 161 -0.0095464 -0.2598 162 0.0050754 0.1381 163 0.0080756 0.2197 164 0.0122301 0.3328 165 0.0229301 0.6240 166 0.0265631 0.7228 167 0.0309958 0.8434 ... ... ... 306 2.1592580 58.7564 ------------------------------------------------------------- HL-Gap 0.0314536 Eh 0.8559 eV Fermi-level -0.2493565 Eh -6.7853 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.306 27.885 7.843 2 6 C 3.816 0.027 20.102 6.381 3 6 C 3.767 0.005 20.536 6.459 4 7 N 3.284 -0.120 23.607 7.216 5 6 C 3.768 0.003 20.563 6.463 6 6 C 3.879 0.013 20.310 6.408 7 7 N 2.674 -0.313 28.046 7.865 8 42 Mo 4.429 0.515 363.055 39.189 9 7 N 2.677 -0.298 27.669 7.812 10 6 C 3.867 0.024 20.131 6.380 11 6 C 3.771 -0.005 20.707 6.485 12 1 H 0.924 0.027 2.628 2.535 13 1 H 0.923 0.031 2.567 2.505 14 1 H 0.924 0.058 2.226 2.333 15 1 H 0.923 0.024 2.667 2.554 16 1 H 0.924 0.022 2.702 2.571 17 1 H 0.923 0.067 2.115 2.275 18 1 H 0.924 0.051 2.304 2.374 19 1 H 0.923 0.022 2.700 2.570 20 1 H 0.924 0.041 2.432 2.439 21 1 H 0.923 0.022 2.699 2.569 22 1 H 0.924 0.045 2.381 2.413 23 1 H 0.923 0.023 2.686 2.563 24 6 C 3.752 -0.104 22.547 6.771 25 6 C 3.798 -0.059 21.644 6.624 26 6 C 3.752 0.006 20.542 6.463 27 7 N 2.729 -0.197 25.266 7.465 28 6 C 3.762 0.018 20.315 6.425 29 6 C 3.807 -0.056 21.577 6.613 30 6 C 3.812 -0.072 21.876 6.657 31 6 C 3.880 0.087 19.087 6.212 32 6 C 3.869 -0.050 21.425 6.582 33 6 C 3.826 -0.060 21.642 6.620 34 6 C 3.829 -0.057 21.585 6.610 35 6 C 3.827 -0.057 21.576 6.610 36 6 C 3.827 -0.054 21.516 6.600 37 6 C 3.765 0.018 20.306 6.423 38 6 C 3.752 -0.105 22.574 6.775 39 6 C 3.801 -0.060 21.659 6.626 40 6 C 3.758 0.013 20.407 6.440 41 7 N 2.727 -0.191 25.139 7.447 42 6 C 3.758 0.011 20.449 6.447 43 6 C 3.804 -0.065 21.741 6.638 44 6 C 3.807 -0.071 21.851 6.654 45 6 C 3.850 0.083 19.178 6.229 46 6 C 3.863 -0.030 21.068 6.527 47 6 C 3.826 -0.077 21.948 6.666 48 6 C 3.827 -0.056 21.552 6.606 49 6 C 3.826 -0.055 21.543 6.605 50 6 C 3.825 -0.052 21.479 6.595 51 6 C 3.769 -0.007 20.737 6.490 52 6 C 3.752 -0.104 22.554 6.772 53 6 C 3.798 -0.059 21.641 6.624 54 6 C 3.751 0.006 20.528 6.461 55 7 N 2.727 -0.196 25.254 7.464 56 6 C 3.756 0.014 20.385 6.438 57 6 C 3.803 -0.064 21.729 6.636 58 6 C 3.822 -0.080 22.001 6.675 59 6 C 3.848 0.086 19.123 6.220 60 6 C 3.875 -0.036 21.166 6.542 61 6 C 3.832 -0.059 21.605 6.613 62 6 C 3.822 -0.058 21.599 6.614 63 6 C 3.817 -0.059 21.630 6.619 64 6 C 3.828 -0.057 21.579 6.610 65 6 C 3.756 0.012 20.418 6.443 66 1 H 0.925 0.038 2.471 2.458 67 1 H 0.925 0.036 2.502 2.474 68 1 H 0.925 0.035 2.515 2.480 69 1 H 0.924 0.028 2.611 2.527 70 1 H 0.924 0.027 2.635 2.539 71 1 H 0.924 0.035 2.519 2.482 72 1 H 0.924 0.027 2.627 2.535 73 1 H 0.922 0.006 2.958 2.690 74 1 H 0.924 0.032 2.553 2.498 75 1 H 0.924 0.032 2.562 2.503 76 1 H 0.924 0.045 2.381 2.413 77 1 H 0.924 0.033 2.548 2.496 78 1 H 0.924 0.060 2.202 2.321 79 1 H 0.926 0.084 1.939 2.178 80 1 H 0.924 0.031 2.571 2.508 81 1 H 0.925 0.028 2.617 2.530 82 1 H 0.925 0.034 2.537 2.491 83 1 H 0.924 0.034 2.529 2.487 84 1 H 0.924 0.032 2.556 2.500 85 1 H 0.925 0.033 2.547 2.496 86 1 H 0.924 0.028 2.611 2.527 87 1 H 0.925 0.027 2.622 2.532 88 1 H 0.924 0.026 2.647 2.544 89 1 H 0.923 0.010 2.898 2.662 90 1 H 0.925 0.035 2.518 2.481 91 1 H 0.925 0.037 2.484 2.465 92 1 H 0.925 0.042 2.426 2.436 93 1 H 0.924 0.035 2.520 2.482 94 1 H 0.924 0.044 2.400 2.423 95 1 H 0.922 -0.002 3.090 2.749 96 1 H 0.924 0.031 2.570 2.507 97 1 H 0.924 0.035 2.511 2.478 98 1 H 0.923 0.007 2.934 2.679 99 1 H 0.925 0.043 2.408 2.427 100 1 H 0.924 0.036 2.508 2.476 101 1 H 0.924 0.031 2.573 2.509 102 1 H 0.925 0.045 2.385 2.415 103 1 H 0.924 0.020 2.727 2.582 104 1 H 0.925 0.025 2.657 2.549 105 1 H 0.925 0.066 2.134 2.284 106 1 H 0.924 0.030 2.586 2.515 107 1 H 0.925 0.031 2.573 2.508 108 1 H 0.924 0.028 2.612 2.527 109 1 H 0.924 0.028 2.619 2.531 110 1 H 0.924 0.032 2.557 2.501 111 1 H 0.924 0.022 2.699 2.569 112 1 H 0.926 0.072 2.060 2.245 113 1 H 0.925 0.042 2.427 2.436 114 1 H 0.925 0.036 2.501 2.473 115 1 H 0.925 0.039 2.468 2.457 116 1 H 0.925 0.035 2.516 2.480 117 1 H 0.924 0.028 2.619 2.531 118 1 H 0.924 0.028 2.622 2.532 119 1 H 0.924 0.026 2.641 2.542 120 1 H 0.924 0.032 2.561 2.502 121 1 H 0.923 0.013 2.837 2.634 122 1 H 0.924 0.024 2.671 2.556 123 1 H 0.924 0.039 2.464 2.455 124 1 H 0.924 0.038 2.471 2.458 125 1 H 0.928 0.108 1.713 2.047 126 1 H 0.924 0.038 2.471 2.458 127 1 H 0.923 0.043 2.404 2.425 128 1 H 0.924 0.029 2.601 2.522 129 1 H 0.925 0.028 2.618 2.530 130 1 H 0.924 0.028 2.608 2.525 131 1 H 0.925 0.032 2.559 2.501 132 1 H 0.925 0.032 2.558 2.501 133 1 H 0.925 0.030 2.592 2.518 134 1 H 0.924 0.024 2.666 2.554 135 1 H 0.925 0.027 2.628 2.535 136 1 H 0.923 0.010 2.889 2.658 137 1 H 0.925 0.028 2.622 2.532 138 7 N 1.717 -0.567 36.481 8.933 139 1 H 0.860 0.129 1.556 1.954 Mol. C6AA /au·bohr⁶ : 161301.867025 Mol. C8AA /au·bohr⁸ : 3900451.020850 Mol. α(0) /au : 606.813178 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.213 -- 2 C 1.014 31 C 0.989 8 Mo 0.974 2 6 C 3.988 -- 1 N 1.014 3 C 0.980 20 H 0.955 21 H 0.934 3 6 C 3.981 -- 4 N 0.990 2 C 0.980 23 H 0.965 22 H 0.960 4 7 N 3.356 -- 3 C 0.990 11 C 0.988 5 C 0.986 8 Mo 0.245 5 6 C 3.980 -- 4 N 0.986 6 C 0.982 19 H 0.966 18 H 0.958 6 6 C 3.984 -- 7 N 1.005 5 C 0.982 16 H 0.955 17 H 0.928 7 7 N 3.243 -- 6 C 1.005 8 Mo 0.994 45 C 0.990 8 42 Mo 6.216 -- 138 N 1.932 7 N 0.994 1 N 0.974 9 N 0.897 4 N 0.245 9 7 N 3.152 -- 10 C 1.024 59 C 1.000 8 Mo 0.897 10 6 C 3.992 -- 9 N 1.024 11 C 0.973 12 H 0.953 13 H 0.925 11 6 C 3.974 -- 4 N 0.988 10 C 0.973 15 H 0.967 14 H 0.959 12 1 H 0.998 -- 10 C 0.953 13 1 H 0.995 -- 10 C 0.925 14 1 H 0.996 -- 11 C 0.959 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.997 -- 6 C 0.955 17 1 H 0.995 -- 6 C 0.928 18 1 H 0.997 -- 5 C 0.958 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.996 -- 2 C 0.955 21 1 H 0.997 -- 2 C 0.934 22 1 H 0.997 -- 3 C 0.960 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.996 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.991 70 H 0.978 69 H 0.978 26 6 C 3.984 -- 27 N 1.005 25 C 0.991 71 H 0.971 72 H 0.971 27 7 N 3.138 -- 26 C 1.005 28 C 1.005 37 C 1.002 28 6 C 3.987 -- 27 N 1.005 29 C 1.003 74 H 0.973 73 H 0.961 29 6 C 3.996 -- 30 C 1.008 28 C 1.003 75 H 0.975 76 H 0.959 30 6 C 3.990 -- 29 C 1.008 77 H 0.972 31 C 0.963 78 H 0.929 31 6 C 3.982 -- 1 N 0.989 37 C 0.972 30 C 0.963 32 C 0.948 32 6 C 3.981 -- 33 C 0.993 36 C 0.987 31 C 0.948 79 H 0.902 33 6 C 3.996 -- 34 C 1.005 32 C 0.993 81 H 0.980 80 H 0.968 34 6 C 3.997 -- 35 C 1.008 33 C 1.005 83 H 0.980 82 H 0.979 35 6 C 3.997 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.979 36 6 C 3.996 -- 35 C 1.007 32 C 0.987 86 H 0.972 87 H 0.969 37 6 C 3.987 -- 27 N 1.002 31 C 0.972 88 H 0.962 89 H 0.952 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.977 40 6 C 3.985 -- 41 N 1.004 39 C 1.002 96 H 0.970 95 H 0.962 41 7 N 3.138 -- 40 C 1.004 51 C 0.999 42 C 0.999 42 6 C 3.988 -- 43 C 1.004 41 N 0.999 97 H 0.973 98 H 0.966 43 6 C 3.996 -- 44 C 1.009 42 C 1.004 100 H 0.976 99 H 0.962 44 6 C 3.994 -- 43 C 1.009 102 H 0.973 101 H 0.969 45 C 0.960 45 6 C 3.978 -- 7 N 0.990 51 C 0.968 44 C 0.960 46 C 0.954 46 6 C 3.992 -- 50 C 0.991 47 C 0.991 103 H 0.964 45 C 0.954 47 6 C 3.990 -- 48 C 1.006 46 C 0.991 104 H 0.980 105 H 0.961 48 6 C 3.997 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.006 109 H 0.980 108 H 0.977 50 6 C 3.996 -- 49 C 1.006 46 C 0.991 111 H 0.980 110 H 0.947 51 6 C 3.977 -- 41 N 0.999 45 C 0.968 113 H 0.952 112 H 0.893 52 6 C 3.996 -- 53 C 1.019 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.019 54 C 0.990 118 H 0.978 117 H 0.975 54 6 C 3.985 -- 55 N 1.007 53 C 0.990 120 H 0.972 119 H 0.968 55 7 N 3.138 -- 54 C 1.007 65 C 1.003 56 C 0.998 56 6 C 3.988 -- 57 C 1.004 55 N 0.998 122 H 0.971 121 H 0.965 57 6 C 3.997 -- 58 C 1.009 56 C 1.004 124 H 0.975 123 H 0.974 58 6 C 3.988 -- 57 C 1.009 59 C 0.967 126 H 0.959 125 H 0.906 59 6 C 3.980 -- 9 N 1.000 58 C 0.967 65 C 0.959 60 C 0.945 60 6 C 3.983 -- 64 C 0.995 61 C 0.995 127 H 0.948 59 C 0.945 61 6 C 3.997 -- 62 C 1.006 60 C 0.995 129 H 0.977 128 H 0.973 62 6 C 3.997 -- 61 C 1.006 63 C 1.002 130 H 0.983 131 H 0.982 63 6 C 3.997 -- 62 C 1.002 64 C 1.001 133 H 0.985 132 H 0.984 64 6 C 3.997 -- 63 C 1.001 60 C 0.995 134 H 0.979 135 H 0.978 65 6 C 3.982 -- 55 N 1.003 137 H 0.961 59 C 0.959 136 H 0.958 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.961 74 1 H 0.998 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.975 76 1 H 0.997 -- 29 C 0.959 77 1 H 0.998 -- 30 C 0.972 78 1 H 0.995 -- 30 C 0.929 79 1 H 0.992 -- 32 C 0.902 80 1 H 0.999 -- 33 C 0.968 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.999 -- 34 C 0.980 84 1 H 0.999 -- 35 C 0.979 85 1 H 0.999 -- 35 C 0.979 86 1 H 0.998 -- 36 C 0.972 87 1 H 0.999 -- 36 C 0.969 88 1 H 0.999 -- 37 C 0.962 89 1 H 0.999 -- 37 C 0.952 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.962 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.998 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.966 99 1 H 0.998 -- 43 C 0.962 100 1 H 0.998 -- 43 C 0.976 101 1 H 0.999 -- 44 C 0.969 102 1 H 0.998 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.964 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.995 -- 47 C 0.961 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.999 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.999 -- 50 C 0.947 111 1 H 0.999 -- 50 C 0.980 112 1 H 0.995 -- 51 C 0.893 113 1 H 0.998 -- 51 C 0.952 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.998 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.975 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.968 120 1 H 0.999 -- 54 C 0.972 121 1 H 1.000 -- 56 C 0.965 122 1 H 0.999 -- 56 C 0.971 123 1 H 0.997 -- 57 C 0.974 124 1 H 0.998 -- 57 C 0.975 125 1 H 0.987 -- 58 C 0.906 126 1 H 0.998 -- 58 C 0.959 127 1 H 0.997 -- 60 C 0.948 128 1 H 0.999 -- 61 C 0.973 129 1 H 0.999 -- 61 C 0.977 130 1 H 0.999 -- 62 C 0.983 131 1 H 0.999 -- 62 C 0.982 132 1 H 0.999 -- 63 C 0.984 133 1 H 0.999 -- 63 C 0.985 134 1 H 0.999 -- 64 C 0.979 135 1 H 0.999 -- 64 C 0.978 136 1 H 0.997 -- 65 C 0.958 137 1 H 0.999 -- 65 C 0.961 138 7 N 3.125 -- 8 Mo 1.932 139 H 0.924 139 1 H 0.982 -- 138 N 0.924 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.020 -0.889 -0.644 full: 0.724 -1.134 -0.840 4.031 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 1.669 5.733 17.323 3.427 -7.574 -18.992 q+dip: -20.916 -1.068 34.387 13.363 -11.865 -13.471 full: -20.456 -2.087 34.199 12.353 -11.630 -13.743 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 834.1714935 center of mass at/Å : -3.9760242 -3.9789502 4.1780730 moments of inertia/u·Å² : 0.8835468E+04 0.1184630E+05 0.1518812E+05 rotational constants/cm⁻¹ : 0.1907950E-02 0.1423030E-02 0.1109922E-02 * 132 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4447679 2 6 C 3 6 C 1.5304737 3 6 C 4 7 N 1.4534534 4 7 N 5 6 C 1.4560947 5 6 C 6 6 C 1.5315709 6 6 C 7 7 N 1.4533547 1 7 N 8 42 Mo 2.0138141 (max) 7 7 N 8 42 Mo 2.0130035 9 7 N 10 6 C 1.4345086 4 7 N 11 6 C 1.4574953 10 6 C 11 6 C 1.5344809 10 6 C 12 1 H 1.0936941 10 6 C 13 1 H 1.1035523 11 6 C 14 1 H 1.0913272 11 6 C 15 1 H 1.0999781 6 6 C 16 1 H 1.0958360 6 6 C 17 1 H 1.1008362 5 6 C 18 1 H 1.0918452 5 6 C 19 1 H 1.1017893 2 6 C 20 1 H 1.0910480 2 6 C 21 1 H 1.1035005 3 6 C 22 1 H 1.0942576 3 6 C 23 1 H 1.1026991 24 6 C 25 6 C 1.5237319 25 6 C 26 6 C 1.5370108 26 6 C 27 7 N 1.4502462 27 7 N 28 6 C 1.4476387 28 6 C 29 6 C 1.5244173 29 6 C 30 6 C 1.5239994 1 7 N 31 6 C 1.4661824 33 6 C 34 6 C 1.5287212 34 6 C 35 6 C 1.5239605 35 6 C 36 6 C 1.5280618 27 7 N 37 6 C 1.4511140 38 6 C 39 6 C 1.5244135 39 6 C 40 6 C 1.5294257 40 6 C 41 7 N 1.4502262 41 7 N 42 6 C 1.4563282 42 6 C 43 6 C 1.5260703 43 6 C 44 6 C 1.5231951 7 7 N 45 6 C 1.4673558 47 6 C 48 6 C 1.5280485 48 6 C 49 6 C 1.5233591 49 6 C 50 6 C 1.5290088 41 7 N 51 6 C 1.4549609 45 6 C 51 6 C 1.5429479 52 6 C 53 6 C 1.5237435 53 6 C 54 6 C 1.5380245 54 6 C 55 7 N 1.4503045 55 7 N 56 6 C 1.4561980 56 6 C 57 6 C 1.5273996 57 6 C 58 6 C 1.5219506 9 7 N 59 6 C 1.4505735 60 6 C 61 6 C 1.5327229 61 6 C 62 6 C 1.5285682 62 6 C 63 6 C 1.5379050 60 6 C 64 6 C 1.5348170 63 6 C 64 6 C 1.5390999 55 7 N 65 6 C 1.4509171 24 6 C 66 1 H 1.0877840 24 6 C 67 1 H 1.0880261 24 6 C 68 1 H 1.0882041 25 6 C 69 1 H 1.0918297 25 6 C 70 1 H 1.0921155 26 6 C 71 1 H 1.0946523 26 6 C 72 1 H 1.0957872 28 6 C 73 1 H 1.1057529 28 6 C 74 1 H 1.0932644 29 6 C 75 1 H 1.0918042 29 6 C 76 1 H 1.0908813 30 6 C 77 1 H 1.0913578 30 6 C 78 1 H 1.0938364 32 6 C 79 1 H 1.0994404 33 6 C 80 1 H 1.0906618 33 6 C 81 1 H 1.0894591 34 6 C 82 1 H 1.0897172 34 6 C 83 1 H 1.0912804 35 6 C 84 1 H 1.0912558 35 6 C 85 1 H 1.0896577 36 6 C 86 1 H 1.0919673 36 6 C 87 1 H 1.0888481 37 6 C 88 1 H 1.0917148 37 6 C 89 1 H 1.1023727 38 6 C 90 1 H 1.0882972 38 6 C 91 1 H 1.0879399 38 6 C 92 1 H 1.0874200 (min) 39 6 C 93 1 H 1.0908000 39 6 C 94 1 H 1.0913386 40 6 C 95 1 H 1.1072043 40 6 C 96 1 H 1.0935079 42 6 C 97 1 H 1.0957800 42 6 C 98 1 H 1.1040426 43 6 C 99 1 H 1.0898327 43 6 C 100 1 H 1.0916371 44 6 C 101 1 H 1.0908348 44 6 C 102 1 H 1.0894497 46 6 C 103 1 H 1.0937534 47 6 C 104 1 H 1.0899912 47 6 C 105 1 H 1.0879815 48 6 C 106 1 H 1.0922834 48 6 C 107 1 H 1.0894460 49 6 C 108 1 H 1.0908659 49 6 C 109 1 H 1.0902199 50 6 C 110 1 H 1.0914283 50 6 C 111 1 H 1.0922105 51 6 C 112 1 H 1.1018374 51 6 C 113 1 H 1.0894143 52 6 C 114 1 H 1.0880704 52 6 C 115 1 H 1.0878365 52 6 C 116 1 H 1.0882196 53 6 C 117 1 H 1.0918823 53 6 C 118 1 H 1.0921258 54 6 C 119 1 H 1.0959893 54 6 C 120 1 H 1.0947206 56 6 C 121 1 H 1.1016777 56 6 C 122 1 H 1.0970403 57 6 C 123 1 H 1.0907590 57 6 C 124 1 H 1.0909003 58 6 C 125 1 H 1.0912444 58 6 C 126 1 H 1.0903127 60 6 C 127 1 H 1.0994704 61 6 C 128 1 H 1.0912210 61 6 C 129 1 H 1.0880752 62 6 C 130 1 H 1.0910366 62 6 C 131 1 H 1.0897409 63 6 C 132 1 H 1.0900533 63 6 C 133 1 H 1.0898834 64 6 C 134 1 H 1.0908240 64 6 C 135 1 H 1.0877280 65 6 C 136 1 H 1.1002646 65 6 C 137 1 H 1.0891853 8 42 Mo 138 7 N 1.7680737 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0930692 1.1072043 1.0874200 6 C 6 C 27 1.5295233 1.5429479 1.5219506 6 C 7 N 18 1.4528733 1.4673558 1.4345086 7 N 42 Mo 3 1.9316304 2.0138141 1.7680737 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.94 13.85 19.43 22.97 27.13 32.32 eigval : 34.93 36.99 41.21 43.47 47.56 48.23 eigval : 54.83 59.13 62.36 68.33 72.91 79.27 eigval : 81.39 84.18 87.84 91.48 92.65 101.28 eigval : 105.32 109.86 111.35 122.08 129.58 138.25 eigval : 149.92 153.73 156.51 166.29 170.30 171.85 eigval : 177.36 185.65 188.43 196.94 202.21 213.86 eigval : 222.56 228.22 232.59 236.22 237.29 238.37 eigval : 242.16 246.52 251.76 262.81 269.84 282.02 eigval : 286.83 294.83 299.51 303.26 306.50 319.57 eigval : 319.78 328.02 342.43 344.02 354.59 355.30 eigval : 363.48 366.73 373.99 383.64 392.67 395.46 eigval : 399.10 403.44 408.09 417.45 429.69 438.16 eigval : 452.28 452.87 459.85 476.68 483.58 494.86 eigval : 507.62 521.12 527.03 529.05 538.91 548.89 eigval : 556.15 569.72 574.56 580.79 588.78 591.13 eigval : 593.54 611.93 612.77 616.81 649.69 652.03 eigval : 653.98 748.90 758.35 771.34 774.84 781.20 eigval : 791.54 797.22 811.87 833.46 840.97 842.76 eigval : 843.82 850.12 856.05 862.48 866.18 867.47 eigval : 874.52 877.44 879.79 884.49 897.82 901.39 eigval : 903.47 905.52 911.26 912.28 916.63 920.52 eigval : 925.98 930.72 935.18 939.84 945.36 951.15 eigval : 952.00 955.75 957.93 961.05 964.16 969.06 eigval : 972.39 980.24 981.62 983.05 985.25 991.17 eigval : 992.58 993.89 1000.41 1003.00 1005.43 1011.35 eigval : 1012.47 1024.96 1034.96 1040.48 1047.33 1048.51 eigval : 1052.85 1055.32 1059.30 1059.97 1062.99 1065.83 eigval : 1078.33 1081.75 1083.12 1085.40 1087.01 1087.51 eigval : 1092.28 1098.83 1100.35 1103.48 1103.86 1104.51 eigval : 1105.85 1108.07 1110.62 1111.13 1117.20 1121.02 eigval : 1121.44 1126.79 1128.15 1128.73 1132.65 1137.46 eigval : 1140.22 1144.65 1145.69 1153.06 1159.60 1162.95 eigval : 1163.29 1165.31 1168.48 1168.68 1171.96 1172.46 eigval : 1179.75 1181.71 1185.20 1187.43 1198.44 1201.28 eigval : 1201.87 1207.11 1207.59 1209.10 1210.91 1214.03 eigval : 1214.67 1220.73 1224.35 1226.86 1227.27 1228.11 eigval : 1228.33 1231.61 1233.31 1234.97 1240.81 1250.58 eigval : 1253.43 1259.94 1261.66 1263.26 1265.18 1265.48 eigval : 1268.65 1271.06 1274.84 1284.69 1287.27 1290.56 eigval : 1293.52 1294.50 1296.77 1297.38 1298.22 1299.02 eigval : 1300.89 1301.60 1303.14 1306.32 1307.64 1308.12 eigval : 1312.94 1314.25 1315.18 1318.46 1319.43 1320.86 eigval : 1321.09 1322.10 1323.29 1325.81 1326.83 1328.06 eigval : 1331.44 1333.14 1334.95 1337.07 1338.59 1340.94 eigval : 1346.62 1347.93 1350.38 1351.09 1353.18 1356.78 eigval : 1357.03 1360.83 1362.38 1366.35 1379.00 1411.79 eigval : 1412.02 1413.18 1446.40 1453.88 1457.61 1460.56 eigval : 1462.06 1464.44 1468.03 1468.46 1473.77 1475.03 eigval : 1476.61 1477.98 1478.45 1479.53 1480.18 1481.71 eigval : 1483.45 1484.76 1485.01 1487.17 1487.46 1489.05 eigval : 1491.55 1491.62 1492.75 1493.53 1495.98 1497.66 eigval : 1498.91 1499.50 1499.78 1500.15 1500.27 1501.42 eigval : 1501.74 1503.32 1503.58 1508.04 1509.62 1510.33 eigval : 1513.32 1516.97 2768.60 2784.67 2794.94 2803.21 eigval : 2805.99 2824.43 2827.28 2832.26 2836.81 2841.56 eigval : 2842.68 2848.71 2856.70 2857.71 2882.59 2904.99 eigval : 2909.25 2917.73 2919.55 2921.46 2928.97 2931.75 eigval : 2941.93 2942.61 2946.73 2947.02 2950.98 2954.81 eigval : 2955.82 2959.16 2962.37 2965.62 2966.18 2966.80 eigval : 2968.94 2969.89 2970.94 2972.29 2972.67 2972.74 eigval : 2972.82 2973.71 2976.08 2976.23 2977.72 2980.56 eigval : 2981.69 2982.80 2983.56 2983.76 2985.49 2985.54 eigval : 2987.05 2987.56 2988.46 2990.75 2991.34 2992.65 eigval : 2993.16 2993.88 2994.08 2994.37 2994.73 2997.93 eigval : 3001.06 3001.36 3001.80 3002.20 3002.32 3003.83 eigval : 3005.05 3011.28 3012.57 3018.35 3024.45 3024.65 eigval : 3025.62 3026.67 3026.98 3027.30 3029.95 3033.39 eigval : 3033.95 3036.46 3352.91 reduced masses (amu) 1: 11.20 2: 15.27 3: 18.20 4: 13.57 5: 16.87 6: 18.79 7: 11.39 8: 11.79 9: 10.41 10: 10.43 11: 11.81 12: 9.50 13: 9.64 14: 10.14 15: 10.67 16: 12.48 17: 10.91 18: 11.57 19: 7.59 20: 8.27 21: 9.62 22: 9.45 23: 13.30 24: 10.68 25: 9.39 26: 11.08 27: 10.62 28: 9.02 29: 17.65 30: 16.64 31: 11.29 32: 21.75 33: 10.84 34: 14.89 35: 9.47 36: 13.48 37: 22.88 38: 15.79 39: 17.07 40: 10.72 41: 18.53 42: 15.14 43: 17.56 44: 12.31 45: 15.69 46: 11.96 47: 8.81 48: 14.33 49: 13.19 50: 20.35 51: 13.07 52: 4.86 53: 8.59 54: 5.78 55: 7.22 56: 9.40 57: 16.42 58: 7.71 59: 16.86 60: 10.45 61: 13.43 62: 10.22 63: 9.42 64: 11.62 65: 10.58 66: 11.74 67: 9.28 68: 10.50 69: 9.30 70: 11.70 71: 9.97 72: 10.32 73: 9.66 74: 9.78 75: 9.20 76: 12.51 77: 8.66 78: 8.56 79: 8.75 80: 8.31 81: 8.37 82: 5.33 83: 8.59 84: 8.75 85: 8.03 86: 8.27 87: 9.10 88: 8.00 89: 9.71 90: 9.82 91: 8.35 92: 8.57 93: 8.99 94: 8.02 95: 9.88 96: 9.32 97: 8.19 98: 10.31 99: 9.35 100: 7.52 101: 9.70 102: 8.54 103: 6.31 104: 9.27 105: 9.00 106: 8.96 107: 8.91 108: 9.11 109: 8.80 110: 8.23 111: 7.91 112: 6.19 113: 4.25 114: 2.11 115: 2.11 116: 6.98 117: 4.19 118: 7.03 119: 6.93 120: 6.21 121: 5.96 122: 7.45 123: 22.68 124: 7.23 125: 5.58 126: 7.52 127: 7.07 128: 6.09 129: 6.68 130: 5.70 131: 3.43 132: 3.42 133: 3.29 134: 6.04 135: 6.84 136: 7.57 137: 6.88 138: 7.19 139: 7.07 140: 6.97 141: 7.29 142: 7.39 143: 7.62 144: 7.40 145: 7.19 146: 7.27 147: 6.33 148: 6.13 149: 7.47 150: 8.17 151: 7.43 152: 8.24 153: 8.47 154: 7.20 155: 7.04 156: 7.51 157: 7.15 158: 5.08 159: 6.15 160: 6.34 161: 6.75 162: 6.76 163: 6.65 164: 7.81 165: 5.74 166: 7.74 167: 8.84 168: 8.23 169: 8.31 170: 6.07 171: 7.91 172: 8.08 173: 7.88 174: 5.72 175: 7.86 176: 7.27 177: 8.22 178: 8.42 179: 8.10 180: 6.33 181: 8.61 182: 4.46 183: 6.55 184: 4.30 185: 7.14 186: 7.22 187: 7.80 188: 7.14 189: 7.23 190: 7.68 191: 7.69 192: 7.28 193: 7.00 194: 7.71 195: 7.26 196: 7.81 197: 8.06 198: 8.04 199: 6.88 200: 9.15 201: 7.55 202: 7.08 203: 8.09 204: 6.87 205: 5.20 206: 7.63 207: 5.62 208: 6.98 209: 5.80 210: 5.47 211: 5.26 212: 4.67 213: 8.25 214: 8.32 215: 5.25 216: 5.84 217: 7.05 218: 5.16 219: 7.93 220: 4.82 221: 6.84 222: 4.13 223: 5.34 224: 5.00 225: 5.21 226: 5.10 227: 4.79 228: 4.97 229: 4.57 230: 4.39 231: 3.47 232: 3.81 233: 3.80 234: 4.78 235: 4.46 236: 3.96 237: 4.75 238: 4.89 239: 3.90 240: 3.45 241: 5.49 242: 4.54 243: 3.73 244: 2.93 245: 3.88 246: 3.93 247: 3.67 248: 4.16 249: 3.80 250: 3.70 251: 3.85 252: 4.42 253: 4.49 254: 4.37 255: 4.48 256: 4.58 257: 4.57 258: 4.61 259: 5.15 260: 4.48 261: 4.35 262: 4.16 263: 3.91 264: 4.21 265: 4.61 266: 4.04 267: 3.85 268: 3.87 269: 4.56 270: 4.16 271: 4.04 272: 4.58 273: 4.74 274: 4.59 275: 4.44 276: 4.26 277: 3.92 278: 4.18 279: 4.48 280: 4.45 281: 3.89 282: 4.02 283: 4.07 284: 4.62 285: 4.47 286: 3.91 287: 4.34 288: 3.12 289: 3.16 290: 3.11 291: 1.93 292: 1.91 293: 1.88 294: 1.88 295: 1.91 296: 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Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 411 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 8.94 -2.45509 ( 0.10%) -1.56659 ( 99.90%) -1.56750 2 13.85 -2.19568 ( 0.58%) -1.43687 ( 99.42%) -1.44131 3 19.43 -1.99509 ( 2.23%) -1.33653 ( 97.77%) -1.35122 4 22.97 -1.89597 ( 4.27%) -1.28693 ( 95.73%) -1.31291 5 27.13 -1.79760 ( 7.97%) -1.23769 ( 92.03%) -1.28233 6 32.32 -1.69407 ( 14.86%) -1.18584 ( 85.14%) -1.26135 7 34.93 -1.64804 ( 19.24%) -1.16277 ( 80.76%) -1.25614 8 36.99 -1.61427 ( 23.04%) -1.14585 ( 76.96%) -1.25379 9 41.21 -1.55042 ( 31.57%) -1.11383 ( 68.43%) -1.25167 10 43.47 -1.51893 ( 36.35%) -1.09803 ( 63.65%) -1.25103 11 47.56 -1.46585 ( 45.01%) -1.07139 ( 54.99%) -1.24892 12 48.23 -1.45758 ( 46.40%) -1.06723 ( 53.60%) -1.24835 13 54.83 -1.38199 ( 59.11%) -1.02924 ( 40.89%) -1.23776 14 59.13 -1.33751 ( 66.17%) -1.00686 ( 33.83%) -1.22565 15 62.36 -1.30621 ( 70.76%) -0.99110 ( 29.24%) -1.21407 16 68.33 -1.25248 ( 77.72%) -0.96401 ( 22.28%) -1.18821 17 72.91 -1.21445 ( 81.89%) -0.94481 ( 18.11%) -1.16561 18 79.27 -1.16544 ( 86.33%) -0.92003 ( 13.67%) -1.13190 19 81.39 -1.14996 ( 87.53%) -0.91219 ( 12.47%) -1.12032 20 84.18 -1.13030 ( 88.93%) -0.90224 ( 11.07%) -1.10506 21 87.84 -1.10543 ( 90.50%) -0.88962 ( 9.50%) -1.08492 22 91.48 -1.08177 ( 91.81%) -0.87760 ( 8.19%) -1.06504 23 92.65 -1.07433 ( 92.18%) -0.87382 ( 7.82%) -1.05865 24 101.28 -1.02250 ( 94.39%) -0.84743 ( 5.61%) -1.01268 25 105.32 -0.99979 ( 95.17%) -0.83584 ( 4.83%) -0.99187 26 109.86 -0.97536 ( 95.89%) -0.82335 ( 4.11%) -0.96911 27 111.35 -0.96758 ( 96.09%) -0.81936 ( 3.91%) -0.96179 28 122.08 -0.91448 ( 97.26%) -0.79211 ( 2.74%) -0.91113 29 129.58 -0.88021 ( 97.83%) -0.77444 ( 2.17%) -0.87792 30 138.25 -0.84316 ( 98.32%) -0.75526 ( 1.68%) -0.84168 31 149.92 -0.79701 ( 98.78%) -0.73124 ( 1.22%) -0.79621 32 153.73 -0.78282 ( 98.89%) -0.72382 ( 1.11%) -0.78216 33 156.51 -0.77268 ( 98.97%) -0.71851 ( 1.03%) -0.77212 34 166.29 -0.73850 ( 99.19%) -0.70054 ( 0.81%) -0.73819 35 170.30 -0.72515 ( 99.26%) -0.69349 ( 0.74%) -0.72492 36 171.85 -0.72008 ( 99.29%) -0.69081 ( 0.71%) -0.71988 37 177.36 -0.70244 ( 99.37%) -0.68145 ( 0.63%) -0.70230 38 185.65 -0.67705 ( 99.48%) -0.66793 ( 0.52%) -0.67701 39 188.43 -0.66880 ( 99.51%) -0.66352 ( 0.49%) -0.66877 40 196.94 -0.64444 ( 99.59%) -0.65043 ( 0.41%) -0.64446 41 202.21 -0.62997 ( 99.63%) -0.64262 ( 0.37%) -0.63001 42 213.86 -0.59942 ( 99.70%) -0.62602 ( 0.30%) -0.59950 43 222.56 -0.57787 ( 99.75%) -0.61421 ( 0.25%) -0.57796 44 228.22 -0.56436 ( 99.77%) -0.60676 ( 0.23%) -0.56445 45 232.59 -0.55423 ( 99.79%) -0.60116 ( 0.21%) -0.55433 46 236.22 -0.54597 ( 99.80%) -0.59656 ( 0.20%) -0.54607 47 237.29 -0.54355 ( 99.80%) -0.59522 ( 0.20%) -0.54365 48 238.37 -0.54113 ( 99.81%) -0.59387 ( 0.19%) -0.54124 49 242.16 -0.53278 ( 99.82%) -0.58921 ( 0.18%) -0.53288 50 246.52 -0.52335 ( 99.83%) -0.58392 ( 0.17%) -0.52346 51 251.76 -0.51229 ( 99.84%) -0.57769 ( 0.16%) -0.51240 52 262.81 -0.48987 ( 99.87%) -0.56496 ( 0.13%) -0.48997 53 269.84 -0.47622 ( 99.88%) -0.55714 ( 0.12%) -0.47631 54 282.02 -0.45360 ( 99.90%) -0.54406 ( 0.10%) -0.45368 55 286.83 -0.44502 ( 99.91%) -0.53905 ( 0.09%) -0.44510 56 294.83 -0.43115 ( 99.92%) -0.53090 ( 0.08%) -0.43123 57 299.51 -0.42327 ( 99.92%) -0.52624 ( 0.08%) -0.42335 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.195E+28 34917.407 211.984 221.190 ROT 0.963E+08 888.752 2.981 39.513 INT 0.188E+36 35806.160 214.965 260.703 TR 0.233E+29 1481.254 4.968 46.020 TOT 37287.4135 219.9333 306.7230 1283.3290 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.594213E-01 0.130689E+01 0.145734E+00 0.116115E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.269813524634 Eh :: ::.................................................:: :: total energy -165.430966443120 Eh :: :: zero point energy 1.247465633969 Eh :: :: G(RRHO) w/o ZPVE -0.086312715483 Eh :: :: G(RRHO) contrib. 1.161152918486 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.430966443120 Eh | | TOTAL ENTHALPY -164.124079533335 Eh | | TOTAL FREE ENERGY -164.269813524634 Eh | | GRADIENT NORM 0.000431130653 Eh/α | | HOMO-LUMO GAP 0.855896091872 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:17.509 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 13.418 sec * cpu-time: 0 d, 0 h, 14 min, 6.685 sec * ratio c/w: 11.532 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.423 sec * cpu-time: 0 d, 0 h, 0 min, 5.068 sec * ratio c/w: 11.990 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.723 sec * cpu-time: 0 d, 0 h, 2 min, 51.626 sec * ratio c/w: 11.657 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 57.875 sec * cpu-time: 0 d, 0 h, 11 min, 7.213 sec * ratio c/w: 11.528 speedup